data_2.698FINAL_publ _pd_block_id 2015-07-07T20:23|2.698FINAL|Sm0.55Sr0.45MnO3|STOE_Diffractometer _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2015-07-07T20:23 _audit_author_name Sm0.55Sr0.45MnO3 _audit_update_record ; 2015-07-07T20:23 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 1 _refine_ls_goodness_of_fit_all 1.64 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name "SSMO refinemet" _cell_length_a 5.4323(7) _cell_length_b 7.6585(4) _cell_length_c 5.4343(7) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 226.086(8) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,+z+1/2 3 +x,-y+1/2,+z 4 -x+1/2,-y,+z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,-z+1/2 -3 -x,+y+1/2,-z -4 +x+1/2,+y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Sm Sm -0.02152 0.25 0.00854 0.55 Uiso 0.01083 4 Sr Sr -0.02152 0.25 0.00854 0.45 Uiso 0.00006 4 Mn Mn 0.0 0.0 0.5 1.0 Uiso 0.0028 4 O- O1 0.50258 0.25 -0.06921 1.0 Uiso 0.05022 4 O- O2 0.22407 0.00335 0.73143 1.0 Uiso 0.00406 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Mn O3 Sm0.55 Sr0.45" _chemical_formula_weight 225.08 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sm Sm 3.83751(19) . -1_555 N Sm Sm 3.83751(19) . -1_565 N Sm Sm 3.90815(35) . -2_454 N Sm Sm 3.77684(34) . -2_455 N Sm Sm 3.90815(35) . -2_554 N Sm Sm 3.77684(34) . -2_555 N Sm Sr 3.83751(19) . -1_555 N Sm Sr 3.83751(19) . -1_565 N Sm Sr 3.90815(35) . -2_454 N Sm Sr 3.77684(34) . -2_455 N Sm Sr 3.90815(35) . -2_554 N Sm Sr 3.77684(34) . -2_555 N Sm Mn 3.36406(29) . 1_554 N Sm Mn 3.28821(28) . 1_555 N Sm Mn 3.22861(28) . 2_454 N Sm Mn 3.41969(31) . 2_554 N Sm Mn 3.36406(29) . 3_554 N Sm Mn 3.28821(28) . 3_555 N Sm Mn 3.22861(28) . 4_454 N Sm Mn 3.41969(31) . 4_554 N Sm O1 2.61950(33) . 1_455 N Sm O1 2.8783(4) . 1_555 N Sm O1 2.39105(30) . -2_454 N Sm O1 3.0497(4) . -2_455 N Sm O2 2.75968(15) . 1_554 N Sm O2 2.80052(15) . 2_554 N Sm O2 2.75968(15) . 3_554 N Sm O2 2.80052(15) . 4_554 N Sm O2 2.64049(13) . -1_556 N Sm O2 2.67932(14) . -2_455 N Sm O2 2.64049(13) . -3_556 N Sm O2 2.67932(14) . -4_455 N Sr Sm 3.83751(19) . -1_555 N Sr Sm 3.83751(19) . -1_565 N Sr Sm 3.90815(35) . -2_454 N Sr Sm 3.77684(34) . -2_455 N Sr Sm 3.90815(35) . -2_554 N Sr Sm 3.77684(34) . -2_555 N Sr Sr 3.83751(19) . -1_555 N Sr Sr 3.83751(19) . -1_565 N Sr Sr 3.90815(35) . -2_454 N Sr Sr 3.77684(34) . -2_455 N Sr Sr 3.90815(35) . -2_554 N Sr Sr 3.77684(34) . -2_555 N Sr Mn 3.36406(29) . 1_554 N Sr Mn 3.28821(28) . 1_555 N Sr Mn 3.22861(28) . 2_454 N Sr Mn 3.41969(31) . 2_554 N Sr Mn 3.36406(29) . 3_554 N Sr Mn 3.28821(28) . 3_555 N Sr Mn 3.22861(28) . 4_454 N Sr Mn 3.41969(31) . 4_554 N Sr O1 2.61950(33) . 1_455 N Sr O1 2.8783(4) . 1_555 N Sr O1 2.39105(30) . -2_454 N Sr O1 3.0497(4) . -2_455 N Sr O2 2.75968(15) . 1_554 N Sr O2 2.80052(15) . 2_554 N Sr O2 2.75968(15) . 3_554 N Sr O2 2.80052(15) . 4_554 N Sr O2 2.64049(13) . -1_556 N Sr O2 2.67932(14) . -2_455 N Sr O2 2.64049(13) . -3_556 N Sr O2 2.67932(14) . -4_455 N Mn Sm 3.28821(28) . 1_555 N Mn Sm 3.36406(29) . 1_556 N Mn Sm 3.22861(28) . 2_445 N Mn Sm 3.41969(31) . 2_545 N Mn Sm 3.36406(29) . -1_555 N Mn Sm 3.28821(28) . -1_556 N Mn Sm 3.41969(31) . -2_455 N Mn Sm 3.22861(28) . -2_555 N Mn Sr 3.28821(28) . 1_555 N Mn Sr 3.36406(29) . 1_556 N Mn Sr 3.22861(28) . 2_445 N Mn Sr 3.41969(31) . 2_545 N Mn Sr 3.36406(29) . -1_555 N Mn Sr 3.28821(28) . -1_556 N Mn Sr 3.41969(31) . -2_455 N Mn Sr 3.22861(28) . -2_555 N Mn O1 1.95127(10) . 2_545 N Mn O1 1.95127(10) . -2_455 N Mn O2 1.75043(16) . 1_555 N Mn O2 2.09227(19) . 4_554 N Mn O2 1.75043(16) . -1_556 N Mn O2 2.09227(19) . -4_456 N O1 Sm 2.8783(4) . 1_555 N O1 Sm 2.61950(33) . 1_655 N O1 Sm 2.39105(30) . -2_554 N O1 Sm 3.0497(4) . -2_555 N O1 Sr 2.8783(4) . 1_555 N O1 Sr 2.61950(33) . 1_655 N O1 Sr 2.39105(30) . -2_554 N O1 Sr 3.0497(4) . -2_555 N O1 Mn 1.95127(10) . 2_554 N O1 Mn 1.95127(10) . 4_554 N O2 Sm 2.75968(15) . 1_556 N O2 Sm 2.80052(15) . 2_545 N O2 Sm 2.64049(13) . -1_556 N O2 Sm 2.67932(14) . -2_555 N O2 Sr 2.75968(15) . 1_556 N O2 Sr 2.80052(15) . 2_545 N O2 Sr 2.64049(13) . -1_556 N O2 Sr 2.67932(14) . -2_555 N O2 Mn 1.75043(16) . 1_555 N O2 Mn 2.09227(19) . 4_555 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Sr Sm Sr 172.4813(9) -1_555 . -1_565 N Sr Sm Sr 91.4299(6) -1_555 . -2_555 N Sr Sm Sr 93.4763(5) -1_555 . -2_556 N Sr Sm Sr 86.5746(4) -1_555 . -2_655 N Sr Sm Sr 88.4521(6) -1_555 . -2_656 N Sr Sm O1 93.2238(5) -1_555 . 1_455 N Sr Sm O1 88.42430(20) -1_555 . -2_565 N Sr Sm O2 45.9803(33) -1_555 . -1_556 N Sr Sm O2 136.3150(29) -1_555 . -2_566 N Sr Sm O2 140.4967(28) -1_555 . -3_566 N Sr Sm O2 46.8557(33) -1_555 . -4_556 N Sr Sm Sr 91.4299(6) -1_565 . -2_555 N Sr Sm Sr 93.4763(5) -1_565 . -2_556 N Sr Sm Sr 86.5746(4) -1_565 . -2_655 N Sr Sm Sr 88.4521(6) -1_565 . -2_656 N Sr Sm O1 93.2238(5) -1_565 . 1_455 N Sr Sm O1 88.42430(20) -1_565 . -2_565 N Sr Sm O2 140.4967(28) -1_565 . -1_556 N Sr Sm O2 46.8557(33) -1_565 . -2_566 N Sr Sm O2 45.9803(33) -1_565 . -3_566 N Sr Sm O2 136.3150(29) -1_565 . -4_556 N Sr Sm Sr 89.988(10) -2_555 . -2_556 N Sr Sm Sr 88.054(10) -2_555 . -2_655 N Sr Sm Sr 178.0417 -2_555 . -2_656 N Sr Sm O1 36.6902(35) -2_565 . 1_455 N Sr Sm O1 47.166(6) -2_565 . -2_565 N Sr Sm O2 95.462(7) -2_565 . -1_556 N Sr Sm O2 44.8912(30) -2_565 . -2_566 N Sr Sm O2 95.462(7) -2_565 . -3_566 N Sr Sm O2 44.8912(30) -2_565 . -4_556 N Sr Sm Sr 178.0416 -2_556 . -2_655 N Sr Sm Sr 91.970(10) -2_556 . -2_656 N Sr Sm O1 53.298(7) -2_566 . 1_455 N Sr Sm O1 137.154(5) -2_566 . -2_565 N Sr Sm O2 47.8153(30) -2_566 . -1_556 N Sr Sm O2 88.123(7) -2_566 . -2_566 N Sr Sm O2 47.8153(30) -2_566 . -3_566 N Sr Sm O2 88.123(7) -2_566 . -4_556 N Sr Sm Sr 89.988(10) -2_655 . -2_656 N Sr Sm O1 124.744(7) -2_665 . 1_455 N Sr Sm O1 40.887(5) -2_665 . -2_565 N Sr Sm O2 132.4066(30) -2_665 . -1_556 N Sr Sm O2 90.488(7) -2_665 . -2_566 N Sr Sm O2 132.4066(30) -2_665 . -3_566 N Sr Sm O2 90.488(7) -2_665 . -4_556 N Sr Sm O1 145.2681(35) -2_666 . 1_455 N Sr Sm O1 130.875(6) -2_666 . -2_565 N Sr Sm O2 85.861(7) -2_666 . -1_556 N Sr Sm O2 135.1656(30) -2_666 . -2_566 N Sr Sm O2 85.861(7) -2_666 . -3_566 N Sr Sm O2 135.1656(30) -2_666 . -4_556 N O1 Sm O1 83.8566(22) 1_455 . -2_565 N O1 Sm O2 71.039(4) 1_455 . -1_556 N O1 Sm O2 54.0155(29) 1_455 . -2_566 N O1 Sm O2 71.039(4) 1_455 . -3_566 N O1 Sm O2 54.0155(29) 1_455 . -4_556 N O1 Sm O2 123.8604(33) -2_565 . -1_556 N O1 Sm O2 62.758(4) -2_565 . -2_566 N O1 Sm O2 123.8604(33) -2_565 . -3_566 N O1 Sm O2 62.758(4) -2_565 . -4_556 N O2 Sm O2 124.305(7) -1_556 . -2_566 N O2 Sm O2 94.585(6) -1_556 . -3_566 N O2 Sm O2 61.802(7) -1_556 . -4_556 N O2 Sm O2 61.802(7) -2_566 . -3_566 N O2 Sm O2 89.661(6) -2_566 . -4_556 N O2 Sm O2 124.305(7) -3_566 . -4_556 N Sm Sr Sm 172.4813(9) -1_555 . -1_565 N Sm Sr Sm 91.4299(6) -1_555 . -2_454 N Sm Sr Sm 93.4763(5) -1_555 . -2_455 N Sm Sr Sm 86.5746(4) -1_555 . -2_554 N Sm Sr Sm 88.4521(6) -1_555 . -2_555 N Sm Sr Sr 0.0 -1_555 . -1_555 N Sm Sr Sr 172.4813(9) -1_555 . -1_565 N Sm Sr Sr 91.4299(6) -1_555 . -2_555 N Sm Sr Sr 93.4763(5) -1_555 . -2_556 N Sm Sr Sr 86.5746(4) -1_555 . -2_655 N Sm Sr Sr 88.4521(6) -1_555 . -2_656 N Sm Sr Mn 53.8493(35) -1_555 . 1_554 N Sm Sr Mn 55.700(4) -1_555 . 1_555 N Sm Sr Mn 129.8256(33) -1_555 . 2_454 N Sm Sr Mn 120.522(4) -1_555 . 2_554 N Sm Sr Mn 123.088(4) -1_555 . 3_554 N Sm Sr Mn 126.7627(35) -1_555 . 3_555 N Sm Sr Mn 57.110(4) -1_555 . 4_454 N Sm Sr Mn 52.4473(32) -1_555 . 4_554 N Sm Sr O1 93.2238(5) -1_555 . 1_455 N Sm Sr O1 86.3403(5) -1_555 . 1_555 N Sm Sr O1 88.42430(20) -1_555 . -2_565 N Sm Sr O2 43.4754(27) -1_555 . 1_554 N Sm Sr O2 131.8091(35) -1_555 . 2_554 N Sm Sr Sm 91.4299(6) -1_565 . -2_454 N Sm Sr Sm 93.4763(5) -1_565 . -2_455 N Sm Sr Sm 86.5746(4) -1_565 . -2_554 N Sm Sr Sm 88.4521(6) -1_565 . -2_555 N Sm Sr Sr 172.4813(9) -1_565 . -1_555 N Sm Sr Sr 0.0 -1_565 . -1_565 N Sm Sr Sr 91.4299(6) -1_565 . -2_555 N Sm Sr Sr 93.4763(5) -1_565 . -2_556 N Sm Sr Sr 86.5746(4) -1_565 . -2_655 N Sm Sr Sr 88.4521(6) -1_565 . -2_656 N Sm Sr Mn 123.088(4) -1_565 . 1_554 N Sm Sr Mn 126.7627(35) -1_565 . 1_555 N Sm Sr Mn 57.110(4) -1_565 . 2_454 N Sm Sr Mn 52.4473(32) -1_565 . 2_554 N Sm Sr Mn 53.8493(35) -1_565 . 3_554 N Sm Sr Mn 55.700(4) -1_565 . 3_555 N Sm Sr Mn 129.8256(33) -1_565 . 4_454 N Sm Sr Mn 120.522(4) -1_565 . 4_554 N Sm Sr O1 93.2238(5) -1_565 . 1_455 N Sm Sr O1 86.3403(5) -1_565 . 1_555 N Sm Sr O1 88.42430(20) -1_565 . -2_565 N Sm Sr O2 129.8174(33) -1_565 . 1_554 N Sm Sr O2 44.2713(28) -1_565 . 2_554 N Sm Sr Sm 89.988(10) -2_454 . -2_455 N Sm Sr Sm 88.054(10) -2_454 . -2_554 N Sm Sr Sm 178.0417 -2_454 . -2_555 N Sm Sr Sr 91.4299(6) -2_555 . -1_555 N Sm Sr Sr 91.4299(6) -2_555 . -1_565 N Sm Sr Sr 0.0 -2_555 . -2_555 N Sm Sr Sr 89.988(10) -2_555 . -2_556 N Sm Sr Sr 88.054(10) -2_555 . -2_655 N Sm Sr Sr 178.0417 -2_555 . -2_656 N Sm Sr Mn 55.492(5) -2_464 . 1_554 N Sm Sr Mn 127.496(5) -2_464 . 1_555 N Sm Sr Mn 55.260(5) -2_464 . 2_454 N Sm Sr Mn 124.473(5) -2_464 . 2_554 N Sm Sr Mn 55.492(5) -2_464 . 3_554 N Sm Sr Mn 127.496(5) -2_464 . 3_555 N Sm Sr Mn 55.260(5) -2_464 . 4_454 N Sm Sr Mn 124.473(5) -2_464 . 4_554 N Sm Sr O1 36.6902(35) -2_565 . 1_455 N Sm Sr O1 125.585(7) -2_565 . 1_555 N Sm Sr O1 47.166(6) -2_565 . -2_565 N Sm Sr O2 86.769(8) -2_565 . 1_554 N Sm Sr O2 135.3964(30) -2_565 . 2_554 N Sm Sr Sm 178.0416 -2_455 . -2_554 N Sm Sr Sm 91.970(10) -2_455 . -2_555 N Sm Sr Sr 93.4763(5) -2_556 . -1_555 N Sm Sr Sr 93.4763(5) -2_556 . -1_565 N Sm Sr Sr 89.988(10) -2_556 . -2_555 N Sm Sr Sr 0.0 -2_556 . -2_556 N Sm Sr Sr 178.0416 -2_556 . -2_655 N Sm Sr Sr 91.970(10) -2_556 . -2_656 N Sm Sr Mn 126.571(5) -2_465 . 1_554 N Sm Sr Mn 57.398(5) -2_465 . 1_555 N Sm Sr Mn 55.321(5) -2_465 . 2_454 N Sm Sr Mn 127.245(5) -2_465 . 2_554 N Sm Sr Mn 126.571(5) -2_465 . 3_554 N Sm Sr Mn 57.398(5) -2_465 . 3_555 N Sm Sr Mn 55.321(5) -2_465 . 4_454 N Sm Sr Mn 127.245(5) -2_465 . 4_554 N Sm Sr O1 53.298(7) -2_566 . 1_455 N Sm Sr O1 144.427(4) -2_566 . 1_555 N Sm Sr O1 137.154(5) -2_566 . -2_565 N Sm Sr O2 136.6219(30) -2_566 . 1_554 N Sm Sr O2 96.570(7) -2_566 . 2_554 N Sm Sr Sm 89.988(10) -2_554 . -2_555 N Sm Sr Sr 86.5746(4) -2_655 . -1_555 N Sm Sr Sr 86.5746(4) -2_655 . -1_565 N Sm Sr Sr 88.054(10) -2_655 . -2_555 N Sm Sr Sr 178.0416 -2_655 . -2_556 N Sm Sr Sr 0.0 -2_655 . -2_655 N Sm Sr Sr 89.988(10) -2_655 . -2_656 N Sm Sr Mn 52.061(5) -2_564 . 1_554 N Sm Sr Mn 124.006(5) -2_564 . 1_555 N Sm Sr Mn 123.310(5) -2_564 . 2_454 N Sm Sr Mn 54.159(5) -2_564 . 2_554 N Sm Sr Mn 52.061(5) -2_564 . 3_554 N Sm Sr Mn 124.006(5) -2_564 . 3_555 N Sm Sr Mn 123.310(5) -2_564 . 4_454 N Sm Sr Mn 54.159(5) -2_564 . 4_554 N Sm Sr O1 124.744(7) -2_665 . 1_455 N Sm Sr O1 37.531(4) -2_665 . 1_555 N Sm Sr O1 40.887(5) -2_665 . -2_565 N Sm Sr O2 43.2522(30) -2_665 . 1_554 N Sm Sr O2 84.835(7) -2_665 . 2_554 N Sm Sr Sr 88.4521(6) -2_656 . -1_555 N Sm Sr Sr 88.4521(6) -2_656 . -1_565 N Sm Sr Sr 178.0417 -2_656 . -2_555 N Sm Sr Sr 91.970(10) -2_656 . -2_556 N Sm Sr Sr 89.988(10) -2_656 . -2_655 N Sm Sr Sr 0.0 -2_656 . -2_656 N Sm Sr Mn 123.081(5) -2_565 . 1_554 N Sm Sr Mn 53.847(5) -2_565 . 1_555 N Sm Sr Mn 126.083(5) -2_565 . 2_454 N Sm Sr Mn 54.101(5) -2_565 . 2_554 N Sm Sr Mn 123.081(5) -2_565 . 3_554 N Sm Sr Mn 53.847(5) -2_565 . 3_555 N Sm Sr Mn 126.083(5) -2_565 . 4_454 N Sm Sr Mn 54.101(5) -2_565 . 4_554 N Sm Sr O1 145.2681(35) -2_666 . 1_455 N Sm Sr O1 52.457(7) -2_666 . 1_555 N Sm Sr O1 130.875(6) -2_666 . -2_565 N Sm Sr O2 91.805(8) -2_666 . 1_554 N Sm Sr O2 44.3182(30) -2_666 . 2_554 N Sr Sr Sr 172.4813(9) -1_555 . -1_565 N Sr Sr Sr 91.4299(6) -1_555 . -2_555 N Sr Sr Sr 93.4763(5) -1_555 . -2_556 N Sr Sr Sr 86.5746(4) -1_555 . -2_655 N Sr Sr Sr 88.4521(6) -1_555 . -2_656 N Sr Sr Mn 53.8493(35) -1_555 . 1_554 N Sr Sr Mn 55.700(4) -1_555 . 1_555 N Sr Sr Mn 129.8256(33) -1_555 . 2_454 N Sr Sr Mn 120.522(4) -1_555 . 2_554 N Sr Sr Mn 123.088(4) -1_555 . 3_554 N Sr Sr Mn 126.7627(35) -1_555 . 3_555 N Sr Sr Mn 57.110(4) -1_555 . 4_454 N Sr Sr Mn 52.4473(32) -1_555 . 4_554 N Sr Sr O1 93.2238(5) -1_555 . 1_455 N Sr Sr O1 86.3403(5) -1_555 . 1_555 N Sr Sr O1 88.42430(20) -1_555 . -2_565 N Sr Sr O2 43.4754(27) -1_555 . 1_554 N Sr Sr O2 131.8091(35) -1_555 . 2_554 N Sr Sr Sr 91.4299(6) -1_565 . -2_555 N Sr Sr Sr 93.4763(5) -1_565 . -2_556 N Sr Sr Sr 86.5746(4) -1_565 . -2_655 N Sr Sr Sr 88.4521(6) -1_565 . -2_656 N Sr Sr Mn 123.088(4) -1_565 . 1_554 N Sr Sr Mn 126.7627(35) -1_565 . 1_555 N Sr Sr Mn 57.110(4) -1_565 . 2_454 N Sr Sr Mn 52.4473(32) -1_565 . 2_554 N Sr Sr Mn 53.8493(35) -1_565 . 3_554 N Sr Sr Mn 55.700(4) -1_565 . 3_555 N Sr Sr Mn 129.8256(33) -1_565 . 4_454 N Sr Sr Mn 120.522(4) -1_565 . 4_554 N Sr Sr O1 93.2238(5) -1_565 . 1_455 N Sr Sr O1 86.3403(5) -1_565 . 1_555 N Sr Sr O1 88.42430(20) -1_565 . -2_565 N Sr Sr O2 129.8174(33) -1_565 . 1_554 N Sr Sr O2 44.2713(28) -1_565 . 2_554 N Sr Sr Sr 89.988(10) -2_555 . -2_556 N Sr Sr Sr 88.054(10) -2_555 . -2_655 N Sr Sr Sr 178.0417 -2_555 . -2_656 N Sr Sr Mn 55.492(5) -2_464 . 1_554 N Sr Sr Mn 127.496(5) -2_464 . 1_555 N Sr Sr Mn 55.260(5) -2_464 . 2_454 N Sr Sr Mn 124.473(5) -2_464 . 2_554 N Sr Sr Mn 55.492(5) -2_464 . 3_554 N Sr Sr Mn 127.496(5) -2_464 . 3_555 N Sr Sr Mn 55.260(5) -2_464 . 4_454 N Sr Sr Mn 124.473(5) -2_464 . 4_554 N Sr Sr O1 36.6902(35) -2_565 . 1_455 N Sr Sr O1 125.585(7) -2_565 . 1_555 N Sr Sr O1 47.166(6) -2_565 . -2_565 N Sr Sr O2 86.769(8) -2_565 . 1_554 N Sr Sr O2 135.3964(30) -2_565 . 2_554 N Sr Sr Sr 178.0416 -2_556 . -2_655 N Sr Sr Sr 91.970(10) -2_556 . -2_656 N Sr Sr Mn 126.571(5) -2_465 . 1_554 N Sr Sr Mn 57.398(5) -2_465 . 1_555 N Sr Sr Mn 55.321(5) -2_465 . 2_454 N Sr Sr Mn 127.245(5) -2_465 . 2_554 N Sr Sr Mn 126.571(5) -2_465 . 3_554 N Sr Sr Mn 57.398(5) -2_465 . 3_555 N Sr Sr Mn 55.321(5) -2_465 . 4_454 N Sr Sr Mn 127.245(5) -2_465 . 4_554 N Sr Sr O1 53.298(7) -2_566 . 1_455 N Sr Sr O1 144.427(4) -2_566 . 1_555 N Sr Sr O1 137.154(5) -2_566 . -2_565 N Sr Sr O2 136.6219(30) -2_566 . 1_554 N Sr Sr O2 96.570(7) -2_566 . 2_554 N Sr Sr Sr 89.988(10) -2_655 . -2_656 N Sr Sr Mn 52.061(5) -2_564 . 1_554 N Sr Sr Mn 124.006(5) -2_564 . 1_555 N Sr Sr Mn 123.310(5) -2_564 . 2_454 N Sr Sr Mn 54.159(5) -2_564 . 2_554 N Sr Sr Mn 52.061(5) -2_564 . 3_554 N Sr Sr Mn 124.006(5) -2_564 . 3_555 N Sr Sr Mn 123.310(5) -2_564 . 4_454 N Sr Sr Mn 54.159(5) -2_564 . 4_554 N Sr Sr O1 124.744(7) -2_665 . 1_455 N Sr Sr O1 37.531(4) -2_665 . 1_555 N Sr Sr O1 40.887(5) -2_665 . -2_565 N Sr Sr O2 43.2522(30) -2_665 . 1_554 N Sr Sr O2 84.835(7) -2_665 . 2_554 N Sr Sr Mn 123.081(5) -2_565 . 1_554 N Sr Sr Mn 53.847(5) -2_565 . 1_555 N Sr Sr Mn 126.083(5) -2_565 . 2_454 N Sr Sr Mn 54.101(5) -2_565 . 2_554 N Sr Sr Mn 123.081(5) -2_565 . 3_554 N Sr Sr Mn 53.847(5) -2_565 . 3_555 N Sr Sr Mn 126.083(5) -2_565 . 4_454 N Sr Sr Mn 54.101(5) -2_565 . 4_554 N Sr Sr O1 145.2681(35) -2_666 . 1_455 N Sr Sr O1 52.457(7) -2_666 . 1_555 N Sr Sr O1 130.875(6) -2_666 . -2_565 N Sr Sr O2 91.805(8) -2_666 . 1_554 N Sr Sr O2 44.3182(30) -2_666 . 2_554 N Mn Sr Mn 109.549(7) 1_554 . 1_555 N Mn Sr Mn 110.7125(28) 1_554 . 2_454 N Mn Sr Mn 106.1829(29) 1_554 . 2_554 N Mn Sr Mn 69.381(7) 1_554 . 3_554 N Mn Sr Mn 175.8662(6) 1_554 . 3_555 N Mn Sr Mn 71.2559(29) 1_554 . 4_454 N Mn Sr Mn 68.9858(26) 1_554 . 4_554 N Mn Sr O1 84.3636(19) 1_554 . 1_455 N Mn Sr O1 81.0842(12) 1_554 . 1_555 N Mn Sr O1 34.697(4) 1_554 . -2_565 N Mn Sr O2 31.2787(26) 1_554 . 1_554 N Mn Sr O2 136.8508(33) 1_554 . 2_554 N Mn Sr Mn 112.6812(27) 1_555 . 2_454 N Mn Sr Mn 107.9129(29) 1_555 . 2_554 N Mn Sr Mn 175.8662(6) 1_555 . 3_554 N Mn Sr Mn 71.221(7) 1_555 . 3_555 N Mn Sr Mn 72.2424(30) 1_555 . 4_454 N Mn Sr Mn 69.8527(27) 1_555 . 4_554 N Mn Sr O1 99.5618(13) 1_555 . 1_455 N Mn Sr O1 94.8223(17) 1_555 . 1_555 N Mn Sr O1 144.003(4) 1_555 . -2_565 N Mn Sr O2 91.574(7) 1_555 . 1_554 N Mn Sr O2 91.811(6) 1_555 . 2_554 N Mn Sr Mn 109.557(7) 2_454 . 2_554 N Mn Sr Mn 71.2559(29) 2_454 . 3_554 N Mn Sr Mn 72.2424(30) 2_454 . 3_555 N Mn Sr Mn 72.743(8) 2_454 . 4_454 N Mn Sr Mn 177.17700(20) 2_454 . 4_554 N Mn Sr O1 37.171(4) 2_454 . 1_455 N Mn Sr O1 142.582(4) 2_454 . 1_555 N Mn Sr O1 91.7038(7) 2_454 . -2_565 N Mn Sr O2 141.9303(32) 2_454 . 1_554 N Mn Sr O2 93.432(7) 2_454 . 2_554 N Mn Sr Mn 68.9858(26) 2_554 . 3_554 N Mn Sr Mn 69.8527(27) 2_554 . 3_555 N Mn Sr Mn 177.17709(20) 2_554 . 4_454 N Mn Sr Mn 68.095(7) 2_554 . 4_554 N Mn Sr O1 144.629(4) 2_554 . 1_455 N Mn Sr O1 34.767(4) 2_554 . 1_555 N Mn Sr O1 86.6217(4) 2_554 . -2_565 N Mn Sr O2 88.585(6) 2_554 . 1_554 N Mn Sr O2 30.6782(28) 2_554 . 2_554 N Mn Sr Mn 109.549(7) 3_554 . 3_555 N Mn Sr Mn 110.7125(28) 3_554 . 4_454 N Mn Sr Mn 106.1829(29) 3_554 . 4_554 N Mn Sr O1 84.3636(19) 3_554 . 1_455 N Mn Sr O1 81.0842(12) 3_554 . 1_555 N Mn Sr O1 34.697(4) 3_554 . -2_565 N Mn Sr O2 85.669(7) 3_554 . 1_554 N Mn Sr O2 86.614(6) 3_554 . 2_554 N Mn Sr Mn 112.6812(27) 3_555 . 4_454 N Mn Sr Mn 107.9129(29) 3_555 . 4_554 N Mn Sr O1 99.5618(13) 3_555 . 1_455 N Mn Sr O1 94.8223(17) 3_555 . 1_555 N Mn Sr O1 144.003(4) 3_555 . -2_565 N Mn Sr O2 145.5456(33) 3_555 . 1_554 N Mn Sr O2 39.1745(27) 3_555 . 2_554 N Mn Sr Mn 109.557(7) 4_454 . 4_554 N Mn Sr O1 37.171(4) 4_454 . 1_455 N Mn Sr O1 142.582(4) 4_454 . 1_555 N Mn Sr O1 91.7038(7) 4_454 . -2_565 N Mn Sr O2 88.593(6) 4_454 . 1_554 N Mn Sr O2 151.8351(26) 4_454 . 2_554 N Mn Sr O1 144.629(4) 4_554 . 1_455 N Mn Sr O1 34.767(4) 4_554 . 1_555 N Mn Sr O1 86.6217(4) 4_554 . -2_565 N Mn Sr O2 37.7071(29) 4_554 . 1_554 N Mn Sr O2 85.168(7) 4_554 . 2_554 N O1 Sr O1 162.2751(32) 1_455 . 1_555 N O1 Sr O1 83.8566(22) 1_455 . -2_565 N O1 Sr O2 112.897(5) 1_455 . 1_554 N O1 Sr O2 129.7320(31) 1_455 . 2_554 N O1 Sr O1 78.4186(9) 1_555 . -2_565 N O1 Sr O2 56.0608(27) 1_555 . 1_554 N O1 Sr O2 59.520(5) 1_555 . 2_554 N O1 Sr O2 55.1560(33) -2_565 . 1_554 N O1 Sr O2 113.5944(35) -2_565 . 2_554 N O2 Sr O2 115.551(7) 1_554 . 2_554 N Sr Mn Sr 109.549(7) 1_555 . 1_556 N Sr Mn Sr 109.1686(30) 1_555 . 2_445 N Sr Mn Sr 111.4992(26) 1_555 . 2_545 N Sr Mn Sr 70.451(7) 1_555 . -1_555 N Sr Mn Sr 179.972 1_555 . -1_556 N Sr Mn Sr 68.5008(26) 1_555 . -2_556 N Sr Mn Sr 70.8314(30) 1_555 . -2_656 N Sr Mn O1 114.489(5) 1_555 . 2_545 N Sr Mn O1 65.511(5) 1_555 . -2_566 N Sr Mn O2 126.853(5) 1_555 . 1_555 N Sr Mn O2 57.727(5) 1_555 . 4_554 N Sr Mn O2 53.147(5) 1_555 . -1_556 N Sr Mn O2 122.273(5) 1_555 . -4_557 N Sr Mn Sr 107.3205(30) 1_556 . 2_445 N Sr Mn Sr 109.6513(27) 1_556 . 2_545 N Sr Mn Sr 179.9802 1_556 . -1_555 N Sr Mn Sr 70.451(7) 1_556 . -1_556 N Sr Mn Sr 70.3487(27) 1_556 . -2_556 N Sr Mn Sr 72.6795(30) 1_556 . -2_656 N Sr Mn O1 135.7708(22) 1_556 . 2_545 N Sr Mn O1 44.2292(22) 1_556 . -2_566 N Sr Mn O2 54.941(5) 1_556 . 1_555 N Sr Mn O2 127.224(5) 1_556 . 4_554 N Sr Mn O2 125.059(5) 1_556 . -1_556 N Sr Mn O2 52.776(5) 1_556 . -4_557 N Sr Mn Sr 109.557(7) 2_445 . 2_545 N Sr Mn Sr 72.6795(30) 2_445 . -1_555 N Sr Mn Sr 70.8314(30) 2_445 . -1_556 N Sr Mn Sr 70.443(7) 2_445 . -2_556 N Sr Mn Sr 179.9802 2_445 . -2_656 N Sr Mn O1 54.204(4) 2_445 . 2_545 N Sr Mn O1 125.796(4) 2_445 . -2_566 N Sr Mn O2 123.931(5) 2_445 . 1_555 N Sr Mn O2 125.416(5) 2_445 . 4_554 N Sr Mn O2 56.069(5) 2_445 . -1_556 N Sr Mn O2 54.584(5) 2_445 . -4_557 N Sr Mn Sr 70.3487(27) 2_545 . -1_555 N Sr Mn Sr 68.5008(26) 2_545 . -1_556 N Sr Mn Sr 180.0 2_545 . -2_556 N Sr Mn Sr 70.443(7) 2_545 . -2_656 N Sr Mn O1 57.262(4) 2_545 . 2_545 N Sr Mn O1 122.738(4) 2_545 . -2_566 N Sr Mn O2 54.716(5) 2_545 . 1_555 N Sr Mn O2 53.777(5) 2_545 . 4_554 N Sr Mn O2 125.284(5) 2_545 . -1_556 N Sr Mn O2 126.223(5) 2_545 . -4_557 N Sr Mn Sr 109.549(7) -1_555 . -1_556 N Sr Mn Sr 109.6513(27) -1_555 . -2_556 N Sr Mn Sr 107.3205(30) -1_555 . -2_656 N Sr Mn O1 44.2292(22) -1_555 . 2_545 N Sr Mn O1 135.7708(22) -1_555 . -2_566 N Sr Mn O2 125.059(5) -1_555 . 1_555 N Sr Mn O2 52.776(5) -1_555 . 4_554 N Sr Mn O2 54.941(5) -1_555 . -1_556 N Sr Mn O2 127.224(5) -1_555 . -4_557 N Sr Mn Sr 111.4992(26) -1_556 . -2_556 N Sr Mn Sr 109.1686(30) -1_556 . -2_656 N Sr Mn O1 65.511(5) -1_556 . 2_545 N Sr Mn O1 114.489(5) -1_556 . -2_566 N Sr Mn O2 53.147(5) -1_556 . 1_555 N Sr Mn O2 122.273(5) -1_556 . 4_554 N Sr Mn O2 126.853(5) -1_556 . -1_556 N Sr Mn O2 57.727(5) -1_556 . -4_557 N Sr Mn Sr 109.557(7) -2_556 . -2_656 N Sr Mn O1 122.738(4) -2_566 . 2_545 N Sr Mn O1 57.262(4) -2_566 . -2_566 N Sr Mn O2 125.284(5) -2_566 . 1_555 N Sr Mn O2 126.223(5) -2_566 . 4_554 N Sr Mn O2 54.716(5) -2_566 . -1_556 N Sr Mn O2 53.777(5) -2_566 . -4_557 N Sr Mn O1 125.796(4) -2_666 . 2_545 N Sr Mn O1 54.204(4) -2_666 . -2_566 N Sr Mn O2 56.069(5) -2_666 . 1_555 N Sr Mn O2 54.584(5) -2_666 . 4_554 N Sr Mn O2 123.931(5) -2_666 . -1_556 N Sr Mn O2 125.416(5) -2_666 . -4_557 N O1 Mn O1 180.0 2_545 . -2_566 N O1 Mn O2 99.0844(15) 2_545 . 1_555 N O1 Mn O2 81.8737(16) 2_545 . 4_554 N O1 Mn O2 80.9156(15) 2_545 . -1_556 N O1 Mn O2 98.1263(16) 2_545 . -4_557 N O1 Mn O2 80.9156(15) -2_566 . 1_555 N O1 Mn O2 98.1263(16) -2_566 . 4_554 N O1 Mn O2 99.0844(15) -2_566 . -1_556 N O1 Mn O2 81.8737(16) -2_566 . -4_557 N O2 Mn O2 90.183(10) 1_555 . 4_554 N O2 Mn O2 179.972 1_555 . -1_556 N O2 Mn O2 89.817(10) 1_555 . -4_557 N O2 Mn O2 89.817(10) 4_554 . -1_556 N O2 Mn O2 180.0 4_554 . -4_557 N O2 Mn O2 90.183(10) -1_556 . -4_557 N Sm O1 Sm 102.4224(11) 1_655 . -2_554 N Sm O1 Sr 162.2751(32) 1_655 . 1_555 N Sm O1 Sr 0.0 1_655 . 1_655 N Sm O1 Sr 102.4224(11) 1_655 . -2_655 N Sm O1 Mn 88.6248(5) 1_655 . 2_554 N Sm O1 Mn 88.6248(5) 1_655 . 4_554 N Sm O1 Sr 95.3024(21) -2_655 . 1_555 N Sm O1 Sr 102.4224(11) -2_655 . 1_655 N Sm O1 Sr 0.0 -2_655 . -2_655 N Sm O1 Mn 101.0740(15) -2_564 . 2_554 N Sm O1 Mn 101.0740(15) -2_564 . 4_554 N Sr O1 Sr 162.2751(32) 1_555 . 1_655 N Sr O1 Sr 95.3024(21) 1_555 . -2_655 N Sr O1 Mn 87.9708(4) 1_555 . 2_554 N Sr O1 Mn 87.9708(4) 1_555 . 4_554 N Sr O1 Sr 102.4224(11) 1_655 . -2_655 N Sr O1 Mn 88.6248(5) 1_655 . 2_554 N Sr O1 Mn 88.6248(5) 1_655 . 4_554 N Sr O1 Mn 101.0740(15) -2_564 . 2_554 N Sr O1 Mn 101.0740(15) -2_564 . 4_554 N Mn O1 Mn 157.7566(30) 2_554 . 4_554 N Sm O2 Sm 173.4495(5) -1_556 . -2_555 N Sm O2 Sr 90.544(6) -1_556 . 1_556 N Sm O2 Sr 87.867(6) -1_556 . 2_545 N Sm O2 Sr 0.0 -1_556 . -1_556 N Sm O2 Sr 173.4495(5) -1_556 . -2_656 N Sm O2 Mn 94.816(7) -1_556 . 1_555 N Sm O2 Mn 85.193(7) -1_556 . 4_555 N Sm O2 Sr 91.857(6) -2_656 . 1_556 N Sm O2 Sr 88.873(6) -2_656 . 2_545 N Sm O2 Sr 173.4495(5) -2_656 . -1_556 N Sm O2 Sr 0.0 -2_656 . -2_656 N Sm O2 Mn 91.107(7) -2_565 . 1_555 N Sm O2 Mn 88.776(7) -2_565 . 4_555 N Sr O2 Sr 171.5658(4) 1_556 . 2_545 N Sr O2 Sr 90.544(6) 1_556 . -1_556 N Sr O2 Sr 91.857(6) 1_556 . -2_656 N Sr O2 Mn 93.781(8) 1_556 . 1_555 N Sr O2 Mn 88.516(8) 1_556 . 4_555 N Sr O2 Sr 87.867(6) 2_545 . -1_556 N Sr O2 Sr 88.873(6) 2_545 . -2_656 N Sr O2 Mn 94.606(7) 2_545 . 1_555 N Sr O2 Mn 83.099(7) 2_545 . 4_555 N Sr O2 Sr 173.4495(5) -1_556 . -2_656 N Sr O2 Mn 94.816(7) -1_556 . 1_555 N Sr O2 Mn 85.193(7) -1_556 . 4_555 N Sr O2 Mn 91.107(7) -2_565 . 1_555 N Sr O2 Mn 88.776(7) -2_565 . 4_555 N Mn O2 Mn 177.70320(10) 1_555 . 4_555 N # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Sm+3 2.2 0.000 0.000 23.1504 2.31641 20.2599 0.17408 11.9202 12.1571 2.71488 24.8242 0.95459 International_Tables_Vol_C Sr+2 1.8 0.000 0.000 18.0874 1.49070 8.13730 12.6963 2.56540 24.5651 -34.193 -0.0138 41.4025 International_Tables_Vol_C Mn+3 4.0 0.000 0.000 9.84521 4.91797 7.87194 0.29439 3.56531 10.8171 0.32361 24.1281 0.39397 International_Tables_Vol_C O-2 12.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 K\a~1~ 1 1.544300 0.500 K\a~2~ 2 _pd_proc_ls_prof_R_factor 0.0722 _pd_proc_ls_prof_wR_factor 0.1033 _pd_proc_ls_prof_wR_expected 0.0629 _refine_ls_R_Fsqd_factor 0.04811 _pd_proc_ls_background_function ; GSAS Background function number 7 with 12 terms. Linear interpolation 1: 69.6407 2: 66.3052 3: 39.7122 4: 55.0981 5: 71.9928 6: 65.7269 7: 47.2192 8: 49.5099 9: 55.2982 10: 54.5905 11: 55.8942 12: 48.4524 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 249.457 #2(GV) = 1.777 #3(GW) = 60.157 #4(LX) = 0.000 #5(LY) = 7.877 #6(trns) = 3.316 #7(asym) = 3.3841 #8(shft) = 2.4403 #9(GP) = 0.000 #10(stec)= -0.18 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.053 #15(L33) = 0.000 #16(L12) = -0.001 #17(L13) = 0.004 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0000 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00001 _pd_proc_info_datetime 2015-07-07T20:23:19 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 21.0 _pd_meas_2theta_range_max 92.0 _pd_meas_2theta_range_inc 0.05 _pd_proc_2theta_range_min 21.0 _pd_proc_2theta_range_max 92.0 _pd_proc_2theta_range_inc 0.05 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 92.0 0.01087 69.64070 71.17445 92.0 0.01087 69.61485 71.20090 70.0 0.01429 69.58899 71.23191 76.0 0.01316 69.56313 71.26778 70.0 0.01429 69.53728 71.30886 81.0 0.01235 69.51142 71.39605 73.0 0.01370 69.48557 71.46943 62.0 0.01613 69.45970 71.52979 88.0 0.01136 69.43385 71.59779 83.0 0.01205 69.40799 71.67418 64.0 0.01563 69.38213 71.77153 77.0 0.01299 69.35628 71.86797 92.0 0.01087 69.33042 71.97626 76.0 0.01316 69.30457 72.09805 76.0 0.01316 69.27871 72.23513 76.0 0.01316 69.25285 72.38972 71.0 0.01408 69.22700 72.56441 85.0 0.01176 69.20114 72.76235 69.0 0.01449 69.17529 72.98722 70.0 0.01429 69.14942 73.24363 83.0 0.01205 69.12357 73.53708 79.0 0.01266 69.09771 73.88373 85.0 0.01176 69.07185 74.28294 83.0 0.01205 69.04600 74.73579 80.0 0.01250 69.02014 75.27449 91.0 0.01099 68.99429 75.89772 83.0 0.01205 68.96843 76.63725 73.0 0.01370 68.94257 77.52267 59.0 0.01695 68.91672 78.59365 83.0 0.01205 68.89086 79.90419 97.0 0.01031 68.86501 81.52948 89.0 0.01124 68.83915 83.57713 70.0 0.01429 68.81329 86.20963 96.0 0.01042 68.78743 89.71387 94.0 0.01064 68.76157 94.81419 107.0 0.00935 68.73572 104.08967 147.0 0.00680 68.70986 126.89470 187.0 0.00535 68.68401 190.28932 337.0 0.002967 68.65815 348.36200 679.0 0.001473 68.63229 659.69495 1120.0 0.000893 68.60644 1108.55249 1520.0 0.000658 68.58058 1532.79822 1623.0 0.000616 68.55473 1695.19849 1442.0 0.000693 68.52887 1501.75586 995.0 0.001005 68.50301 1093.34827 770.0 0.001299 68.47716 689.39453 496.0 0.002016 68.45129 409.52667 282.0 0.00355 68.42544 252.68134 198.0 0.00505 68.39958 172.58893 118.0 0.00847 68.37373 131.95435 84.0 0.01190 68.34787 110.80656 73.0 0.01370 68.32201 99.30769 80.0 0.01250 68.29616 92.52636 76.0 0.01316 68.27030 88.07671 79.0 0.01266 68.24445 84.87827 65.0 0.01538 68.21859 82.44368 69.0 0.01449 68.19273 80.53001 78.0 0.01282 68.16688 78.99468 82.0 0.01220 68.14102 77.74521 83.0 0.01205 68.11516 76.71317 76.0 0.01316 68.08930 75.85255 57.0 0.01754 68.06345 75.12672 72.0 0.01389 68.03759 74.50966 64.0 0.01563 68.01173 73.98100 67.0 0.01493 67.98588 73.52509 78.0 0.01282 67.96002 73.12955 66.0 0.01515 67.93417 72.78477 66.0 0.01515 67.90831 72.48307 76.0 0.01316 67.88245 72.21822 70.0 0.01429 67.85660 71.98531 73.0 0.01370 67.83074 71.78040 62.0 0.01613 67.80489 71.60026 80.0 0.01250 67.77902 71.44238 67.0 0.01493 67.75317 71.30478 65.0 0.01538 67.72731 71.18600 75.0 0.01333 67.70145 71.08498 61.0 0.01639 67.67560 71.00116 73.0 0.01370 67.64974 70.93439 70.0 0.01429 67.62389 70.88493 72.0 0.01389 67.59803 70.85365 76.0 0.01316 67.57217 70.84197 80.0 0.01250 67.54632 70.85226 58.0 0.01724 67.52046 70.88775 69.0 0.01449 67.49461 70.95325 79.0 0.01266 67.46874 71.05549 76.0 0.01316 67.44289 71.20419 69.0 0.01449 67.41703 71.41331 64.0 0.01563 67.39117 71.70377 89.0 0.01124 67.36532 72.10906 62.0 0.01613 67.33946 72.69724 78.0 0.01282 67.31361 73.67061 92.0 0.01087 67.28775 75.75865 100.0 0.01000 67.26189 81.32043 114.0 0.00877 67.23604 96.12914 131.0 0.00763 67.21018 129.58832 208.0 0.00481 67.18433 188.67107 248.0 0.00403 67.15847 264.94489 285.0 0.00351 67.13261 326.78986 274.0 0.00365 67.10675 336.41663 200.0 0.00500 67.08089 287.96579 180.0 0.00556 67.05504 212.51830 144.0 0.00694 67.02918 146.16293 109.0 0.00917 67.00333 104.63689 77.0 0.01299 66.97747 84.61487 83.0 0.01205 66.95161 76.65842 77.0 0.01299 66.92576 73.68812 57.0 0.01754 66.89990 72.38794 84.0 0.01190 66.87405 71.63035 66.0 0.01515 66.84819 71.09803 73.0 0.01370 66.82233 70.69534 69.0 0.01449 66.79647 70.38078 63.0 0.01587 66.77061 70.12987 63.0 0.01587 66.74476 69.92627 61.0 0.01639 66.71890 69.75861 77.0 0.01299 66.69305 69.61882 69.0 0.01449 66.66719 69.50098 62.0 0.01613 66.64133 69.40076 54.0 0.01852 66.61548 69.31487 53.0 0.01887 66.58962 69.24075 68.0 0.01471 66.56377 69.17648 54.0 0.01852 66.53791 69.12058 65.0 0.01538 66.51205 69.07181 65.0 0.01538 66.48620 69.02919 79.0 0.01266 66.46033 68.99195 70.0 0.01429 66.43448 68.95947 95.0 0.01053 66.40862 68.93129 60.0 0.01667 66.38277 68.90736 61.0 0.01639 66.35691 68.88647 57.0 0.01754 66.33105 68.86878 60.0 0.01667 66.30519 68.85420 65.0 0.01538 66.09905 68.66193 65.0 0.01538 65.89291 68.47228 71.0 0.01408 65.68675 68.28503 64.0 0.01563 65.48061 68.10018 76.0 0.01316 65.27446 67.91763 72.0 0.01389 65.06831 67.73724 73.0 0.01370 64.86217 67.55904 59.0 0.01695 64.65602 67.38295 61.0 0.01639 64.44987 67.20892 62.0 0.01613 64.24372 67.03694 71.0 0.01408 64.03757 66.86706 60.0 0.01667 63.83143 66.69923 76.0 0.01316 63.62528 66.53348 78.0 0.01282 63.41914 66.36983 74.0 0.01351 63.21299 66.20830 67.0 0.01493 63.00684 66.04894 65.0 0.01538 62.80070 65.89177 66.0 0.01515 62.59454 65.73686 72.0 0.01389 62.38840 65.58427 57.0 0.01754 62.18225 65.43402 69.0 0.01449 61.97610 65.28625 42.0 0.02381 61.76996 65.14093 70.0 0.01429 61.56381 64.99982 85.0 0.01176 61.35767 64.85982 59.0 0.01695 61.15151 64.72261 67.0 0.01493 60.94537 64.58910 64.0 0.01563 60.73922 64.45781 57.0 0.01754 60.53307 64.32962 63.0 0.01587 60.32693 64.20470 69.0 0.01449 60.12078 64.08324 58.0 0.01724 59.91463 63.96528 62.0 0.01613 59.70849 63.85109 69.0 0.01449 59.50233 63.74079 72.0 0.01389 59.29619 63.63458 64.0 0.01563 59.09004 63.53267 70.0 0.01429 58.88390 63.43528 73.0 0.01370 58.67775 63.34264 76.0 0.01316 58.47160 63.25497 62.0 0.01613 58.26546 63.17260 58.0 0.01724 58.05930 63.09578 59.0 0.01695 57.85316 63.02483 88.0 0.01136 57.64701 62.96006 87.0 0.01149 57.44086 62.90188 101.0 0.00990 57.23472 62.85064 100.0 0.01000 57.02857 62.80677 118.0 0.00847 56.82242 62.77073 122.0 0.00820 56.61628 62.74301 118.0 0.00847 56.41013 62.72411 119.0 0.00840 56.20398 62.71465 100.0 0.01000 55.99783 62.71519 85.0 0.01176 55.79169 62.72647 78.0 0.01282 55.58554 62.74915 67.0 0.01493 55.37939 62.78410 74.0 0.01351 55.17324 62.83213 65.0 0.01538 54.96709 62.89424 64.0 0.01563 54.76095 62.97143 77.0 0.01299 54.55481 63.06518 61.0 0.01639 54.34866 63.17606 71.0 0.01408 54.14251 63.30580 69.0 0.01449 53.93636 63.45604 71.0 0.01408 53.73021 63.62813 62.0 0.01613 53.52407 63.82406 79.0 0.01266 53.31792 64.04585 74.0 0.01351 53.11177 64.29578 71.0 0.01408 52.90562 64.57629 45.0 0.02222 52.69948 64.89026 73.0 0.01370 52.49333 65.24076 66.0 0.01515 52.28718 65.63126 68.0 0.01471 52.08104 66.06564 68.0 0.01471 51.87489 66.54838 68.0 0.01471 51.66874 67.08443 65.0 0.01538 51.46260 67.67938 69.0 0.01449 51.25644 68.33962 71.0 0.01408 51.05030 69.07249 75.0 0.01333 50.84415 69.88625 61.0 0.01639 50.63800 70.79048 77.0 0.01299 50.43186 71.79621 65.0 0.01538 50.22571 72.91605 74.0 0.01351 50.01957 74.16492 78.0 0.01282 49.81341 75.58302 66.0 0.01515 49.60727 77.14469 97.0 0.01031 49.40112 78.90811 87.0 0.01149 49.19497 80.87878 88.0 0.01136 48.98883 83.10178 85.0 0.01176 48.78268 85.61762 101.0 0.00990 48.57653 88.47522 87.0 0.01149 48.37039 91.73412 118.0 0.00847 48.16423 95.46741 99.0 0.01010 47.95809 99.76561 107.0 0.00935 47.75194 104.74177 116.0 0.00862 47.54580 110.53863 129.0 0.00775 47.33965 117.33838 145.0 0.00690 47.13351 125.37736 131.0 0.00763 46.92735 134.96213 160.0 0.00625 46.72120 146.50380 155.0 0.00645 46.51506 160.55725 180.0 0.00556 46.30891 177.88570 178.0 0.00562 46.10277 199.56715 210.0 0.00476 45.89661 227.18445 236.0 0.00424 45.69047 263.35233 318.0 0.003145 45.48432 313.88654 366.0 0.002732 45.27818 397.04318 542.0 0.001845 45.07203 574.56970 865.0 0.001156 44.86588 1022.26215 1940.0 0.000515 44.65973 2109.80688 4115.0 0.0002430 44.45359 4339.28320 7955.0 0.0001257 44.24744 7964.11035 12994.0 0.0000770 44.04130 12423.46289 16815.0 0.0000595 43.83514 16159.94336 17459.0 0.0000573 43.62899 17383.34375 14666.0 0.0000682 43.42285 15507.31445 11085.0 0.0000902 43.21671 11630.57031 7095.0 0.0001409 43.01056 7449.83936 4199.0 0.0002382 42.80440 4190.97412 2489.0 0.000402 42.59826 2172.86230 1314.0 0.000761 42.39211 1125.86450 692.0 0.001445 42.18597 647.12891 411.0 0.002433 41.97982 436.79416 331.0 0.003021 41.77367 335.29071 234.0 0.00427 41.56752 275.90460 188.0 0.00532 41.36138 234.93774 136.0 0.00735 41.15523 204.16460 137.0 0.00730 40.94909 180.14690 110.0 0.00909 40.74293 160.99094 80.0 0.01250 40.53679 145.46161 80.0 0.01250 40.33064 132.69412 92.0 0.01087 40.12450 122.06813 81.0 0.01235 39.91835 113.12800 87.0 0.01149 39.71220 105.53186 78.0 0.01282 39.83147 99.34704 91.0 0.01099 39.95074 94.04923 81.0 0.01235 40.07001 89.48381 72.0 0.01389 40.18928 85.52930 65.0 0.01538 40.30856 82.09950 60.0 0.01667 40.42783 79.09798 50.0 0.02000 40.54710 76.47387 77.0 0.01299 40.66636 74.18395 66.0 0.01515 40.78563 72.18125 63.0 0.01587 40.90491 70.44334 66.0 0.01515 41.02418 68.95296 87.0 0.01149 41.14345 67.70658 67.0 0.01493 41.26271 66.73375 90.0 0.01111 41.38198 66.19164 76.0 0.01316 41.50126 66.71121 86.0 0.01163 41.62053 70.26864 106.0 0.00943 41.73980 81.37457 115.0 0.00870 41.85907 106.73806 129.0 0.00775 41.97834 150.51566 160.0 0.00625 42.09761 205.99799 216.0 0.00463 42.21688 251.80840 207.0 0.00483 42.33615 263.48172 192.0 0.00521 42.45542 235.83749 188.0 0.00532 42.57469 184.60332 137.0 0.00730 42.69397 132.36931 105.0 0.00952 42.81324 94.13609 95.0 0.01053 42.93251 72.30878 78.0 0.01282 43.05177 62.13597 68.0 0.01471 43.17104 57.99100 70.0 0.01429 43.29032 56.27154 63.0 0.01587 43.40959 55.37651 57.0 0.01754 43.52886 54.76633 61.0 0.01639 43.64813 54.28706 58.0 0.01724 43.76740 53.89120 58.0 0.01724 43.88667 53.55766 59.0 0.01695 44.00594 53.27349 52.0 0.01923 44.12521 53.02957 61.0 0.01639 44.24448 52.81931 57.0 0.01754 44.36375 52.63775 60.0 0.01667 44.48302 52.48119 56.0 0.01786 44.60229 52.34664 75.0 0.01333 44.72157 52.23194 61.0 0.01639 44.84083 52.13529 76.0 0.01316 44.96010 52.05542 66.0 0.01515 45.07938 51.99140 61.0 0.01639 45.19865 51.94267 76.0 0.01316 45.31792 51.90909 59.0 0.01695 45.43718 51.89098 57.0 0.01754 45.55645 51.88933 57.0 0.01754 45.67573 51.90602 63.0 0.01587 45.79500 51.94511 75.0 0.01333 45.91427 52.01857 64.0 0.01563 46.03354 52.17430 65.0 0.01538 46.15281 52.57949 57.0 0.01754 46.27208 53.74284 73.0 0.01370 46.39135 56.74724 68.0 0.01471 46.51062 63.05914 73.0 0.01370 46.62989 73.32257 81.0 0.01235 46.74916 85.59756 91.0 0.01099 46.86844 94.98906 89.0 0.01124 46.98771 96.67254 88.0 0.01136 47.10698 90.22491 84.0 0.01190 47.22624 79.18958 76.0 0.01316 47.34551 68.21461 52.0 0.01923 47.46479 60.27808 54.0 0.01852 47.58406 55.81166 57.0 0.01754 47.70333 53.80803 44.0 0.02273 47.82260 53.08480 60.0 0.01667 47.94186 52.87834 59.0 0.01695 48.06114 52.84614 50.0 0.02000 48.18041 52.87273 69.0 0.01449 48.29968 52.92582 51.0 0.01961 48.41895 52.99644 61.0 0.01639 48.53822 53.08163 51.0 0.01961 48.65749 53.17882 60.0 0.01667 48.77676 53.28747 54.0 0.01852 48.89603 53.40735 55.0 0.01818 49.01530 53.53823 59.0 0.01695 49.13457 53.68073 53.0 0.01887 49.25385 53.83579 69.0 0.01449 49.37312 54.00478 45.0 0.02222 49.49239 54.18966 60.0 0.01667 49.61165 54.39316 66.0 0.01515 49.73092 54.61898 67.0 0.01493 49.85020 54.87235 52.0 0.01923 49.96947 55.16049 63.0 0.01587 50.08874 55.49398 56.0 0.01786 50.20801 55.90032 45.0 0.02222 50.32727 56.39459 45.0 0.02222 50.44655 57.09945 55.0 0.01818 50.56582 58.41894 62.0 0.01613 50.68509 61.58813 76.0 0.01316 50.80436 69.60944 92.0 0.01087 50.92363 87.51282 138.0 0.00725 51.04290 119.96022 172.0 0.00581 51.16217 165.54779 200.0 0.00500 51.28144 211.84366 249.0 0.00402 51.40071 238.48817 251.0 0.00398 51.51998 232.84047 205.0 0.00488 51.63926 200.11211 199.0 0.00503 51.75853 155.51483 164.0 0.00610 51.87780 115.10550 117.0 0.00855 51.99706 87.22911 86.0 0.01163 52.11633 71.84049 60.0 0.01667 52.23561 64.91461 63.0 0.01587 52.35488 62.34908 48.0 0.02083 52.47415 61.60431 73.0 0.01370 52.59342 61.50639 64.0 0.01563 52.71268 61.66980 67.0 0.01493 52.83196 61.97810 63.0 0.01587 52.95123 62.40623 66.0 0.01515 53.07050 62.93282 66.0 0.01515 53.18977 63.56618 63.0 0.01587 53.30904 64.31419 62.0 0.01613 53.42832 65.19029 69.0 0.01449 53.54758 66.21407 65.0 0.01538 53.66685 67.41247 53.0 0.01887 53.78612 68.82162 60.0 0.01667 53.90539 70.48995 62.0 0.01613 54.02467 72.48249 87.0 0.01149 54.14394 74.88763 87.0 0.01149 54.26321 77.82752 54.0 0.01852 54.38248 81.47494 82.0 0.01220 54.50174 86.08876 81.0 0.01235 54.62102 92.12442 95.0 0.01053 54.74029 100.66846 115.0 0.00870 54.85956 115.03274 145.0 0.00690 54.97883 145.33778 174.0 0.00575 55.09809 217.63510 290.0 0.003448 55.22907 383.12607 565.0 0.001770 55.36003 710.35291 1133.0 0.000883 55.49100 1240.59192 1934.0 0.000517 55.62196 1916.34351 2632.0 0.000380 55.75293 2536.58960 2590.0 0.000386 55.88390 2827.99829 2448.0 0.000408 56.01487 2671.28711 1982.0 0.000505 56.14583 2170.66016 1410.0 0.000709 56.27680 1528.45178 950.0 0.001053 56.40776 950.48212 625.0 0.001600 56.53874 542.33777 349.0 0.002865 56.66970 304.30878 219.0 0.00457 56.80067 186.03708 175.0 0.00571 56.93163 133.48251 107.0 0.00935 57.06260 110.39405 76.0 0.01316 57.19357 98.80769 76.0 0.01316 57.32454 91.66467 63.0 0.01587 57.45550 86.56551 67.0 0.01493 57.58646 82.67432 56.0 0.01786 57.71743 79.61979 58.0 0.01724 57.84840 77.18407 64.0 0.01563 57.97937 75.21964 63.0 0.01587 58.11033 73.62142 61.0 0.01639 58.24130 72.31284 67.0 0.01493 58.37226 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55.89420 59.18781 61.0 0.01639 55.83651 59.02102 54.0 0.01852 55.77882 58.93000 56.0 0.01786 55.72113 58.89652 68.0 0.01471 55.66345 58.90601 71.0 0.01408 55.60575 58.94260 56.0 0.01786 55.54807 58.98665 62.0 0.01613 55.49038 59.01526 63.0 0.01587 55.43269 59.00790 47.0 0.02128 55.37500 58.95527 49.0 0.02041 55.31731 58.86299 49.0 0.02041 55.25962 58.74397 49.0 0.02041 55.20194 58.60920 44.0 0.02273 55.14425 58.46507 62.0 0.01613 55.08656 58.31691 62.0 0.01613 55.02887 58.17249 51.0 0.01961 54.97118 58.04099 48.0 0.02083 54.91350 57.93015 57.0 0.01754 54.85580 57.84473 56.0 0.01786 54.79812 57.78687 62.0 0.01613 54.74043 57.75663 67.0 0.01493 54.68274 57.75277 58.0 0.01724 54.62505 57.77324 46.0 0.02174 54.56736 57.81628 60.0 0.01667 54.50968 57.88066 57.0 0.01754 54.45199 57.96611 53.0 0.01887 54.39429 58.07362 54.0 0.01852 54.33661 58.20502 59.0 0.01695 54.27892 58.36308 55.0 0.01818 54.22124 58.55191 64.0 0.01563 54.16355 58.77619 66.0 0.01515 54.10585 59.04242 57.0 0.01754 54.04817 59.35870 73.0 0.01370 53.99048 59.73666 60.0 0.01667 53.93280 60.19388 64.0 0.01563 53.87510 60.76081 59.0 0.01695 53.81741 61.49536 63.0 0.01587 53.75973 62.51165 76.0 0.01316 53.70204 64.03205 60.0 0.01667 53.64436 66.46889 84.0 0.01190 53.58666 70.53201 71.0 0.01408 53.52897 77.33840 86.0 0.01163 53.47129 88.46151 86.0 0.01163 53.41360 105.83565 96.0 0.01042 53.35591 131.43153 142.0 0.00704 53.29822 166.68356 256.0 0.00391 53.24053 211.76714 319.0 0.003135 53.18285 264.94208 398.0 0.002513 53.12515 322.19327 429.0 0.002331 53.06747 377.32462 417.0 0.002398 53.00978 422.74619 418.0 0.002392 52.95209 451.53134 478.0 0.002092 52.89441 460.47159 479.0 0.002088 52.83671 451.37390 461.0 0.002169 52.77903 428.85675 422.0 0.002370 52.72134 397.25531 351.0 0.002849 52.66365 359.33212 295.0 0.003390 52.60596 316.97504 277.0 0.00361 52.54827 272.51697 216.0 0.00463 52.49059 228.93932 195.0 0.00513 52.43290 189.01906 174.0 0.00575 52.37520 154.70668 136.0 0.00735 52.31752 127.03810 109.0 0.00917 52.25983 106.25153 118.0 0.00847 52.20214 91.96635 107.0 0.00935 52.14445 83.41194 102.0 0.00980 52.08676 79.65929 109.0 0.00917 52.02908 79.77975 84.0 0.01190 51.97139 82.89292 108.0 0.00926 51.91370 88.12498 100.0 0.01000 51.85601 94.53603 105.0 0.00952 51.79832 101.07488 114.0 0.00877 51.74063 106.61454 113.0 0.00885 51.68295 110.15092 139.0 0.00719 51.62526 111.16179 115.0 0.00870 51.56757 109.80075 103.0 0.00971 51.50988 106.64489 122.0 0.00820 51.45219 102.28012 107.0 0.00935 51.39450 97.09238 88.0 0.01136 51.33682 91.32000 80.0 0.01250 51.27913 85.22846 83.0 0.01205 51.22144 79.18092 87.0 0.01149 51.16375 73.54543 65.0 0.01538 51.10606 68.60006 77.0 0.01299 51.04838 64.50700 73.0 0.01370 50.99068 61.32152 62.0 0.01613 50.93299 59.00929 65.0 0.01538 50.87531 57.47371 47.0 0.02128 50.81762 56.58759 63.0 0.01587 50.75994 56.22043 60.0 0.01667 50.70224 56.25297 63.0 0.01587 50.64455 56.57866 61.0 0.01639 50.58687 57.09611 56.0 0.01786 50.52918 57.70086 59.0 0.01695 50.47149 58.28313 54.0 0.01852 50.41380 58.73867 62.0 0.01613 50.35611 58.99033 44.0 0.02273 50.29843 59.00291 52.0 0.01923 50.24073 58.78466 63.0 0.01587 50.18305 58.37672 45.0 0.02222 50.12536 57.83127 53.0 0.01887 50.06767 57.19446 67.0 0.01493 50.00999 56.50473 49.0 0.02041 49.95229 55.79847 50.0 0.02000 49.89461 55.11548 47.0 0.02128 49.83692 54.50138 42.0 0.02381 49.77923 54.00529 52.0 0.01923 49.72154 53.67758 46.0 0.02174 49.66385 53.57199 65.0 0.01538 49.60617 53.74651 73.0 0.01370 49.54848 54.25998 49.0 0.02041 49.49078 55.16124 67.0 0.01493 49.43310 56.47218 54.0 0.01852 49.37541 58.16773 73.0 0.01370 49.31773 60.16026 62.0 0.01613 49.26004 62.29347 51.0 0.01961 49.20234 64.34969 66.0 0.01515 49.14466 66.08105 70.0 0.01429 49.08697 67.28462 50.0 0.02000 49.02929 67.87376 60.0 0.01667 48.97159 67.88685 60.0 0.01667 48.91390 67.41290 62.0 0.01613 48.85622 66.53355 57.0 0.01754 48.79853 65.31806 59.0 0.01695 48.74084 63.84528 56.0 0.01786 48.68315 62.22031 62.0 0.01613 48.62546 60.56502 62.0 0.01613 48.56778 58.99570 66.0 0.01515 48.51009 57.61749 56.0 0.01786 48.45240 56.53524 56.0 . . . _pd_meas_number_of_points 1421 _pd_proc_number_of_points 1421 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 2 0 1 o 4093.837 4047.046 180.00 3.82925 3.89 0 2 0 2 o 4114.506 4047.046 180.00 3.82925 1.95 1 1 1 1 o 527.337 582.053 0.00 3.43405 1.78 1 1 1 2 o 495.894 582.053 0.00 3.43405 0.83 1 0 1 1 o 4461.115 4495.349 0.00 3.84194 8.58 1 0 1 2 o 4468.196 4495.349 0.00 3.84194 4.27 1 2 1 1 o 48289.12 48383.63 180.00 2.71216 100.00 1 2 1 2 o 48128.74 48383.63 180.00 2.71216 49.54 0 3 1 1 o 12.180 10.207 0.00 2.31059 0.01 0 3 1 2 o 13.135 10.207 0.00 2.31059 0.00 1 3 1 1 o 608.010 418.862 180.00 2.12624 0.73 1 3 1 2 o 633.671 418.862 180.00 2.12624 0.38 0 4 0 2 o 75467.70 70314.20 0.00 1.91462 8.88 2 1 0 1 o 1627.699 1801.892 0.00 2.55992 1.43 2 1 0 2 o 1739.281 1801.892 0.00 2.55992 0.77 0 0 2 1 o 42032.71 42010.93 0.00 2.71717 21.73 2 0 0 1 o 43860.32 43820.65 0.00 2.71615 22.74 0 0 2 2 o 41777.01 42010.93 0.00 2.71717 10.73 2 0 0 2 o 43503.03 43820.65 0.00 2.71615 11.21 0 4 0 1 o 73614.02 70314.20 0.00 1.91462 17.40 0 2 2 1 o 17808.910 18894.100 180.00 2.21597 11.29 2 2 0 1 o 17984.314 19056.852 180.00 2.21542 11.45 0 2 2 2 o 18090.078 18894.100 180.00 2.21597 5.71 2 2 0 2 o 18299.266 19056.852 180.00 2.21542 5.81 1 0 2 1 o 82.260 77.633 180.00 2.43013 0.08 2 0 1 1 o 328.345 313.877 0.00 2.42958 0.29 1 0 2 2 o 78.574 77.633 180.00 2.43013 0.04 2 0 1 2 o 317.415 313.877 0.00 2.42958 0.14 1 1 2 1 o 1092.989 991.990 180.00 2.31631 1.65 2 1 1 1 o 1.097 0.846 180.00 2.31584 0.00 1 1 2 2 o 1210.089 991.990 180.00 2.31631 0.91 2 1 1 2 o 1.396 0.846 180.00 2.31584 0.00 1 2 2 1 o 123.725 127.284 180.00 2.05182 0.15 2 2 1 1 o 108.724 112.387 0.00 2.05149 0.14 1 2 2 2 o 111.065 127.284 180.00 2.05182 0.07 2 2 1 2 o 95.895 112.387 0.00 2.05149 0.06 2 3 0 1 o 1618.599 1498.302 180.00 1.86018 0.69 2 3 0 2 o 1504.483 1498.302 180.00 1.86018 0.31 1 4 1 1 o 4166.370 3840.368 0.00 1.71362 2.62 1 4 1 2 o 4109.916 3840.368 0.00 1.71362 1.28 1 3 2 1 o 506.660 608.352 0.00 1.76014 0.38 2 3 1 1 o -0.460 0.074 180.00 1.75993 0.00 1 3 2 2 o 405.286 608.352 0.00 1.76014 0.15 2 3 1 2 o -1.008 0.074 180.00 1.75993 0.00 2 0 2 1 o 65563.90 63216.78 0.00 1.92097 31.17 2 0 2 2 o 65541.79 63216.78 0.00 1.92097 15.49 2 1 2 1 o 1684.187 1457.337 0.00 1.86325 1.44 2 1 2 2 o 1552.589 1457.337 0.00 1.86325 0.66 2 2 2 1 o 2364.702 2156.884 180.00 1.71703 1.44 2 2 2 2 o 2309.875 2156.884 180.00 1.71703 0.69 0 4 2 1 o 27879.684 28099.303 0.00 1.56510 7.76 2 4 0 1 o 28007.498 28241.295 0.00 1.56491 7.81 0 4 2 2 o 28149.398 28099.303 0.00 1.56510 3.90 2 4 0 2 o 28360.611 28241.295 0.00 1.56491 3.94 0 5 1 1 o -0.169 0.000 180.00 1.47426 0.00 0 5 1 2 o 0.129 0.000 180.00 1.47426 0.00 0 1 3 1 o 99.549 113.155 180.00 1.76280 0.03 0 1 3 2 o 95.307 113.155 180.00 1.76280 0.02 1 0 3 1 o 5576.078 5031.623 0.00 1.71842 1.81 3 0 1 1 o 3278.715 2975.584 0.00 1.71791 1.03 1 0 3 2 o 5466.176 5031.623 0.00 1.71842 0.88 3 0 1 2 o 3211.270 2975.584 0.00 1.71791 0.50 1 4 2 1 o 15.630 23.009 180.00 1.50393 0.01 2 4 1 1 o 87.705 122.707 0.00 1.50380 0.05 1 4 2 2 o 18.031 23.009 180.00 1.50393 0.01 2 4 1 2 o 99.327 122.707 0.00 1.50380 0.03 1 1 3 1 o 379.601 323.570 0.00 1.67673 0.25 3 1 1 1 o 3474.604 2943.792 0.00 1.67625 2.30 1 1 3 2 o 418.343 323.570 0.00 1.67673 0.14 3 1 1 2 o 3870.187 2943.792 0.00 1.67625 1.29 1 5 1 1 o 286.372 295.192 0.00 1.42279 0.12 1 5 1 2 o 310.734 295.192 0.00 1.42279 0.07 2 3 2 1 o 825.966 1139.590 180.00 1.53494 0.41 2 3 2 2 o 778.309 1139.590 180.00 1.53494 0.19 3 2 1 1 o 28452.273 28611.246 180.00 1.56740 16.00 3 2 1 2 o 28154.586 28611.246 180.00 1.56740 7.86 1 2 3 1 o 33641.070 33792.480 180.00 1.56779 18.97 1 2 3 2 o 33261.684 33792.480 180.00 1.56779 9.31 0 3 3 1 o 70.231 95.902 0.00 1.47731 0.01 0 3 3 2 o 95.793 95.902 0.00 1.47731 0.01 3 3 1 2 o 2400.989 2458.619 180.00 1.42525 0.52 2 0 3 1 o 4.519 8.125 180.00 1.50704 0.00 3 0 2 1 o 88.831 120.207 0.00 1.50682 0.02 2 0 3 2 o 4.337 8.125 180.00 1.50704 0.00 3 0 2 2 o 88.097 120.207 0.00 1.50682 0.01 2 5 0 1 o 1003.053 948.914 0.00 1.33418 0.19 3 1 2 2 o 343.466 381.621 180.00 1.47848 0.08 2 5 0 2 o 901.423 948.914 0.00 1.33418 0.08 1 3 3 1 o 293.518 294.791 180.00 1.42554 0.13 3 3 1 1 o 2423.290 2458.619 180.00 1.42525 1.05 1 3 3 2 o 286.231 294.791 180.00 1.42554 0.06 2 1 3 1 o 68.782 103.826 180.00 1.47868 0.03 3 1 2 1 o 243.415 381.621 180.00 1.47848 0.11 2 4 2 1 o 41067.71 38899.23 0.00 1.35608 16.57 2 1 3 2 o 92.595 103.826 180.00 1.47868 0.02 2 4 2 2 o 41323.32 38899.23 0.00 1.35608 8.29 0 6 0 1 o 2510.554 2327.946 180.00 1.27642 0.19 0 6 0 2 o 2516.055 2327.946 180.00 1.27642 0.09 1 5 2 1 o 249.668 315.735 180.00 1.29578 0.09 2 5 1 1 o 24.115 30.180 180.00 1.29570 0.01 1 5 2 2 o 226.572 315.735 180.00 1.29578 0.04 2 5 1 2 o 21.986 30.180 180.00 1.29570 0.00 2 2 3 1 o 111.790 180.309 180.00 1.40234 0.05 3 2 2 1 o -0.639 0.209 0.00 1.40217 0.00 2 2 3 2 o 187.582 180.309 180.00 1.40234 0.04 3 2 2 2 o 0.364 0.209 0.00 1.40217 0.00 1 4 3 1 o 4252.313 3805.829 0.00 1.27887 1.34 3 4 1 1 o 2817.590 2536.439 0.00 1.27865 0.87 1 6 1 1 o 24675.205 23884.072 180.00 1.21131 7.65 1 4 3 2 o 4109.842 3805.829 0.00 1.27887 0.64 3 4 1 2 o 2732.524 2536.439 0.00 1.27865 0.42 1 6 1 2 o 24127.988 23884.072 180.00 1.21131 3.71 0 0 4 1 o 38847.46 37217.04 0.00 1.35858 3.92 4 0 0 1 o 35678.59 34186.082 0.00 1.35808 3.62 0 0 4 2 o 39390.41 37217.04 0.00 1.35858 1.98 4 1 0 1 o 4139.373 3764.097 0.00 1.33721 0.78 4 0 0 2 o 36253.60 34186.082 0.00 1.35808 1.83 4 1 0 2 o 3990.826 3764.097 0.00 1.33721 0.37 2 3 3 1 o 139.566 163.081 0.00 1.29777 0.05 3 3 2 1 o 241.426 287.600 0.00 1.29763 0.09 2 3 3 2 o 127.104 163.081 0.00 1.29777 0.02 3 3 2 2 o 218.363 287.600 0.00 1.29763 0.04 1 0 4 1 o 135.153 196.907 0.00 1.31799 0.03 4 0 1 1 o 86.195 123.496 180.00 1.31756 0.02 1 0 4 2 o 184.734 196.907 0.00 1.31799 0.02 4 0 1 2 o 116.497 123.496 180.00 1.31756 0.01 1 1 4 1 o 888.239 993.517 180.00 1.29890 0.31 4 1 1 1 o 3.822 4.356 180.00 1.29848 0.00 3 0 3 1 o 2656.972 2346.698 0.00 1.28065 0.41 0 2 4 1 o 1818.556 1614.079 180.00 1.28039 0.27 4 2 0 1 o 1483.768 1320.166 180.00 1.27996 0.22 1 1 4 2 o 781.459 993.517 180.00 1.29890 0.13 4 1 1 2 o 3.416 4.356 180.00 1.29848 0.00 2 6 0 1 o 6384.554 6580.791 180.00 1.15522 0.85 3 0 3 2 o 2567.964 2346.698 0.00 1.28065 0.20 0 2 4 2 o 1754.253 1614.079 180.00 1.28039 0.13 4 2 0 2 o 1427.357 1320.166 180.00 1.27996 0.10 2 5 2 1 o 1032.925 899.446 0.00 1.19760 0.31 0 6 2 2 o 6799.588 6909.451 180.00 1.15529 0.45 2 6 0 2 o 6493.648 6580.791 180.00 1.15522 0.43 2 5 2 2 o 923.618 899.446 0.00 1.19760 0.14 3 1 3 1 o 2147.114 2026.418 0.00 1.26311 0.71 1 2 4 1 o 15.822 46.125 0.00 1.24624 0.01 4 2 1 1 o 123.603 283.262 180.00 1.24587 0.04 3 1 3 2 o 1952.002 2026.418 0.00 1.26311 0.32 0 6 2 1 o 6712.912 6909.451 180.00 1.15529 0.90 0 5 3 1 o 110.775 206.553 180.00 1.16962 0.01 1 2 4 2 o 25.465 46.125 0.00 1.24624 0.01 4 2 1 2 o 189.950 283.262 180.00 1.24587 0.03 0 5 3 2 o 104.794 206.553 180.00 1.16962 0.01 1 6 2 1 o 16.047 35.164 180.00 1.13002 0.00 2 6 1 1 o 7.444 21.397 0.00 1.12997 0.00 3 2 3 1 o 24651.061 23242.588 180.00 1.21452 7.74 4 3 0 1 o 3619.136 3122.173 180.00 1.19897 0.54 2 4 3 1 o -1.752 1.983 180.00 1.18420 0.00 3 4 2 1 o 22.503 75.790 0.00 1.18410 0.01 1 6 2 2 o 0.642 35.164 180.00 1.13002 0.00 2 6 1 2 o -2.620 21.397 0.00 1.12997 0.00 3 2 3 2 o 24063.277 23242.588 180.00 1.21452 3.75 3 5 1 2 o 2101.940 1777.629 0.00 1.14326 0.29 4 3 0 2 o 3510.541 3122.173 180.00 1.19897 0.26 2 4 3 2 o -3.034 1.983 180.00 1.18420 0.00 3 4 2 2 o 5.130 75.790 0.00 1.18410 0.00 2 0 4 1 o 19360.707 18244.158 0.00 1.21506 3.01 4 0 2 1 o 18313.400 17264.246 0.00 1.21479 2.86 2 1 4 1 o 979.267 832.199 0.00 1.20005 0.29 4 1 2 1 o 3707.570 3164.889 0.00 1.19979 1.11 1 3 4 1 o 417.734 802.565 0.00 1.17112 0.11 1 5 3 1 o 229.370 183.518 0.00 1.14341 0.06 4 3 1 1 o 7.957 14.476 0.00 1.17081 0.00 3 5 1 1 o 2214.750 1777.629 0.00 1.14326 0.62 2 0 4 2 o 19010.900 18244.158 0.00 1.21506 1.47 4 0 2 2 o 17932.428 17264.246 0.00 1.21479 1.39 2 1 4 2 o 959.548 832.199 0.00 1.20005 0.14 4 1 2 2 o 3637.857 3164.889 0.00 1.19979 0.54 1 3 4 2 o 383.782 802.565 0.00 1.17112 0.05 4 3 1 2 o 7.225 14.476 0.00 1.17081 0.00 1 5 3 2 o 217.254 183.518 0.00 1.14341 0.03 0 7 1 1 o 36.538 40.817 0.00 1.07255 0.00 3 3 3 2 o 2072.239 1713.373 180.00 1.14468 0.29 2 2 4 1 o 5075.803 5037.628 180.00 1.15816 1.35 4 2 2 1 o 4138.621 4100.787 180.00 1.15792 1.10 3 3 3 1 o 2234.636 1713.373 180.00 1.14468 0.63 2 2 4 2 o 4898.547 5037.628 180.00 1.15816 0.64 4 2 2 2 o 3969.706 4100.787 180.00 1.15792 0.52 0 4 4 1 o 28072.871 26743.848 0.00 1.10798 3.82 3 5 2 2 o 167.309 169.315 180.00 1.07417 0.02 4 4 0 1 o 25023.715 23850.969 0.00 1.10771 3.42 0 4 4 2 o 28052.475 26743.848 0.00 1.10798 1.90 4 4 0 2 o 25164.129 23850.969 0.00 1.10771 1.72 2 5 3 1 o 80.946 99.793 180.00 1.07425 0.02 3 5 2 1 o 135.198 169.315 180.00 1.07417 0.03 1 4 4 1 o 90.096 124.196 0.00 1.08563 0.03 4 4 1 1 o 43.610 68.055 180.00 1.08539 0.02 2 3 4 1 o 896.843 751.740 180.00 1.09713 0.24 4 3 2 1 o 3399.068 2869.407 180.00 1.09693 0.89 2 5 3 2 o 98.041 99.793 180.00 1.07425 0.01 1 4 4 2 o 59.465 124.196 0.00 1.08563 0.01 4 4 1 2 o 27.215 68.055 180.00 1.08539 0.01 2 3 4 2 o 873.629 751.740 180.00 1.09713 0.11 4 3 2 2 o 3351.238 2869.407 180.00 1.09693 0.44 4 0 3 2 o 202.003 376.875 0.00 1.08661 0.01 0 1 5 1 o 501.025 541.728 180.00 1.07608 0.06 3 1 4 1 o 528.207 585.253 180.00 1.07594 0.13 4 1 3 1 o 94.289 105.473 180.00 1.07583 0.02 3 0 4 1 o 0.705 1.027 0.00 1.08672 0.00 4 0 3 1 o 341.440 376.875 0.00 1.08661 0.05 0 1 5 2 o 448.696 541.728 180.00 1.07608 0.03 3 1 4 2 o 486.500 585.253 180.00 1.07594 0.06 4 1 3 2 o 89.393 105.473 180.00 1.07583 0.01 3 0 4 2 o -1.018 1.027 0.00 1.08672 0.00 _reflns_number_total 211 _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min 0 _reflns_limit_k_max 8 _reflns_limit_l_min 0 _reflns_limit_l_max 6 _reflns_d_resolution_high 1.073 _reflns_d_resolution_low 3.842 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#