############################################################################## ### FullProf-generated CIF output file (version: May 2011) ### ### Template of CIF submission form for structure report ### ############################################################################## # This file has been generated using FullProf.2k taking one example of # structure report provided by Acta Cryst. It is given as a 'template' with # filled structural items. Many other items are left unfilled and it is the # responsibility of the user to properly fill or suppress them. In principle # all question marks '?' should be replaced by the appropriate text or # numerical value depending on the kind of CIF item. # See the document: cif_core.dic (URL: http://www.iucr.org) for details. # Please notify any error or suggestion to: # Juan Rodriguez-Carvajal (jrc@ill.eu) # Improvements will be progressively added as needed. #============================================================================= data_global _publ_section_keywords ; Pd~2~HgSe~3~, Crystal structure, Rietveld refinement, Pd-Hg-Se system, X-ray powder diffraction data ; #Added by publCIF _audit_update_record ; 2017-08-27 # Formatted by publCIF ; # publcif _publ_body_element loop start loop_ _publ_body_element _publ_body_title _publ_body_contents ? ? ? # publcif _publ_body_element loop end #============================================================================= # 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 ? #============================================================================= # 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 # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Powder Diffraction Study of Pd~2~HgSe~3~ ; _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_address _publ_author_footnote _publ_author_email 'Laufek, Franti\P m1 space group with the unit-cell parameters a = 7.3096(2) \%A, c = 5.2829(1) \%A, V = 244.45(1) \%A^3^, D~c~ = 8.84 g/cm^3^ and Z = 2. In its layered crystal structure, the [PdSe~6~] octahedra share opposing Se-Se edges with adjacent [PdSe~4~] squares forming layers parallel with the (001) plane. The layers show AA type stacking along the c-axis. Hg atoms occupy the anti-cubooctahedral voids between two consecutive layers. Pd~2~HgSe~3~ is isostructural with Pt~2~HgSe~3~ and Pt~4~Tl~2~X~6~ (X = S, Se or Te) phases. The structure can be viewed as a 2a.2a.c superstructure of PtSe~2~. ; # Following commented-out by publCIF #_publ_section_exptl_prep # Details of the preparation of the sample(s) # # should be given here. #; # #; # # Following commented-out by publCIF #_publ_section_exptl_refinement #; # #; # _publ_section_references ; ? ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; ? ; #============================================================================= #============================================================================= # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_ phase 1: _exptl_crystal_density_diffrn 8840 #Added by publCIF _exptl_crystal_F_000 502 #Added by publCIF _computing_cell_refinement 'Rietveld refinement' #Added by publCIF #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac Pd2HgSe3 _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593 -0.05900 3.93400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 hg 20.68090 0.54500 19.04170 8.44840 21.65750 1.57290 5.96760 38.32460 12.60890 -4.99000 7.68600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 se 17.00060 2.40980 5.81960 0.27260 3.97310 15.23720 4.35430 43.81630 2.84090 -0.87900 1.13900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P -3 m 1' _symmetry_space_group_name_Hall '-P 3 2"' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' '-y,x-y,z' '-x+y,-x,z' '-y,-x,z' '-x+y,y,z' 'x,x-y,z' '-x,-y,-z' 'y,-x+y,-z' 'x-y,x,-z' 'y,x,-z' 'x-y,-y,-z' '-x,-x+y,-z' _cell_length_a 7.3096(2) _cell_length_b 7.3096(2) _cell_length_c 5.2829(1) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 244.45(1) _cell_formula_units_Z 2 _cell_measurement_temperature 294 _cell_special_details ? # 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 # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ? _pd_spec_mount_mode reflection # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour grey # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # 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 ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? # 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 'CuKa tube' # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type 'X-ray' _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'X’Pert Pro PANalytical ' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector 'XCelerator ' _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 four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 7415 _pd_meas_2theta_range_min 5.9997 _pd_meas_2theta_range_max 130.0140 _pd_meas_2theta_range_inc 0.016712 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ? # Use the next field to give any special details about the fitting of the # powder pattern. ; The pseudo-Voigt function was used to generate the shape of the diffraction peaks in the subsequent Rietveld refinement. The background was modelled by the linear interpolation between consecutive breakpoints in the pattern. The refined parameters of Pd2HgSe3 include those describing the peak shape and width, peak asymmetry, unit cell parameters, fractional coordinates, March-Dollase model of preferred orientation along [001] and isotropic displacement parameters for all atoms. Peak asymmetry was modelled using the correction of B\'erar and Baldinozzi (1993); two parameters were refined. In total, 24 parameters were refined; 138 reflections were observed. The refinement of preferred orientation correction significantly improved the Rietveld fit; the Rwp factor decreased from 4.78% to 2.21%. The G1 parameter of the March-Dollase correction model was refined to 0.761(1). The final cycles of refinement converged to the residual factors: RB =4.37%, Rwp = 2.21% and Rp = 1.53 %. The profile parameters (pseudoVoigt function, no. 5 in FullProf) converged to the parameters U = 0.024(1), V = 0.001(1), W = 0.0104(4) and Eta(m-p) = 0.844(6). Two first parameters of correction for asymmetry (B\'erar and Baldinozzi) were refined to the values of 0.118(2) and 0.060(1). ; _pd_proc_ls_special_details ? # The next three items are given as text. _pd_proc_ls_profile_function pseudoVoigt _pd_proc_ls_background_function linearinterpolationbetweenconsecutive breakpoints in the pattern _pd_proc_ls_pref_orient_corr March-Dollase ? # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 1.5246 _pd_proc_ls_prof_wR_factor 2.2098 _pd_proc_ls_prof_wR_expected 0.8883 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 15.6552 _pd_proc_ls_prof_cwR_factor 11.1944 _pd_proc_ls_prof_cwR_expected 4.5411 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 6.0768 _pd_proc_ls_prof_echi2 6.3379 # Items related to LS refinement _refine_ls_R_I_factor 4.3743 _refine_ls_number_reflns 298 _refine_ls_number_parameters 24 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 5.9997 _pd_proc_2theta_range_max 130.0140 _pd_proc_2theta_range_inc 0.016712 _pd_proc_wavelength 1.788920 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection 'Powder diffractometer' _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Pd1 0.00000 0.00000 0.00000 0.0064(9) 1.00000 Uiso Pd Pd2 0.50000 0.00000 0.00000 0.0219(6) 1.00004 Uiso Pd Hg 0.33333 0.66667 0.3591(4) 0.0235(4) 1.00006 Uiso Hg Se 0.83030(19) -0.83030(19) 0.2517(2) 0.0217(5) 1.00004 Uiso Se # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_ phase 2: Pd8Hg3Se9 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical Pd8Hg3Se9 _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P m m n' _symmetry_space_group_name_Hall '-P 2ab 2a' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x+1/2,-y,-z' '-x,y+1/2,-z' '-x+1/2,-y+1/2,z' '-x,-y,-z' '-x+1/2,y,z' 'x,-y+1/2,z' 'x+1/2,y+1/2,-z' _cell_length_a 7.1888(2) _cell_length_b 16.7962(7) _cell_length_c 6.4751(3) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 781.84(5) _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ? # 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 # The next five fields are character fields that describe the specimen. _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' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # 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 ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? # 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 ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type 'X-ray' _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _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 four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 5.9997 _pd_meas_2theta_range_max 130.0140 _pd_meas_2theta_range_inc 0.016712 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ? # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ? # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ? # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 1.5246 _pd_proc_ls_prof_wR_factor 2.2098 _pd_proc_ls_prof_wR_expected 0.8883 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 15.6552 _pd_proc_ls_prof_cwR_factor 11.1944 _pd_proc_ls_prof_cwR_expected 4.5411 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 6.0768 _pd_proc_ls_prof_echi2 6.3379 # Items related to LS refinement _refine_ls_R_I_factor 14.2993 _refine_ls_number_reflns 1254 _refine_ls_number_parameters 21 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 5.9997 _pd_proc_2theta_range_max 130.0140 _pd_proc_2theta_range_inc 0.016712 _pd_proc_wavelength 1.788920 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Hg1 0.25000 0.04394 0.88057 0.02869 1.00000 Uiso Hg Hg2 0.25000 0.75000 0.70078 0.03146 1.00000 Uiso Hg Pd1 0.25000 0.51226 0.47009 0.02304 1.00000 Uiso Pd Pd2 0.00888 0.16137 0.03816 0.02565 1.00000 Uiso Pd Pd3 0.25000 0.16421 0.60321 0.02270 1.00000 Uiso Pd Se3 0.51011 0.25000 0.72615 0.02573 1.00000 Uiso Se Se4 0.25000 0.25000 0.19277 0.02095 1.00000 Uiso Se Se1 0.01445 0.08962 0.38140 0.01896 1.00000 Uiso Se Se2 0.25000 0.57808 0.10999 0.01880 1.00000 Uiso Se # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_ phase 3: HgSe #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical HgSe _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'F -4 3 m' _symmetry_space_group_name_Hall 'F -4 2 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x,-y,-z' '-x,y,-z' '-x,-y,z' 'y,z,x' '-y,-z,x' 'y,-z,-x' '-y,z,-x' 'z,x,y' '-z,x,-y' '-z,-x,y' 'z,-x,-y' 'y,x,z' '-y,x,-z' 'y,-x,-z' '-y,-x,z' 'z,y,x' '-z,-y,x' '-z,y,-x' 'z,-y,-x' 'x,z,y' 'x,-z,-y' '-x,-z,y' '-x,z,-y' 'x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,-z' '-x+1/2,-y+1/2,z' 'y+1/2,z+1/2,x' '-y+1/2,-z+1/2,x' 'y+1/2,-z+1/2,-x' '-y+1/2,z+1/2,-x' 'z+1/2,x+1/2,y' '-z+1/2,x+1/2,-y' '-z+1/2,-x+1/2,y' 'z+1/2,-x+1/2,-y' 'y+1/2,x+1/2,z' '-y+1/2,x+1/2,-z' 'y+1/2,-x+1/2,-z' '-y+1/2,-x+1/2,z' 'z+1/2,y+1/2,x' '-z+1/2,-y+1/2,x' '-z+1/2,y+1/2,-x' 'z+1/2,-y+1/2,-x' 'x+1/2,z+1/2,y' 'x+1/2,-z+1/2,-y' '-x+1/2,-z+1/2,y' '-x+1/2,z+1/2,-y' 'x+1/2,y,z+1/2' 'x+1/2,-y,-z+1/2' '-x+1/2,y,-z+1/2' '-x+1/2,-y,z+1/2' 'y+1/2,z,x+1/2' '-y+1/2,-z,x+1/2' 'y+1/2,-z,-x+1/2' '-y+1/2,z,-x+1/2' 'z+1/2,x,y+1/2' '-z+1/2,x,-y+1/2' '-z+1/2,-x,y+1/2' 'z+1/2,-x,-y+1/2' 'y+1/2,x,z+1/2' '-y+1/2,x,-z+1/2' 'y+1/2,-x,-z+1/2' '-y+1/2,-x,z+1/2' 'z+1/2,y,x+1/2' '-z+1/2,-y,x+1/2' '-z+1/2,y,-x+1/2' 'z+1/2,-y,-x+1/2' 'x+1/2,z,y+1/2' 'x+1/2,-z,-y+1/2' '-x+1/2,-z,y+1/2' '-x+1/2,z,-y+1/2' 'x,y+1/2,z+1/2' 'x,-y+1/2,-z+1/2' '-x,y+1/2,-z+1/2' '-x,-y+1/2,z+1/2' 'y,z+1/2,x+1/2' '-y,-z+1/2,x+1/2' 'y,-z+1/2,-x+1/2' '-y,z+1/2,-x+1/2' 'z,x+1/2,y+1/2' '-z,x+1/2,-y+1/2' '-z,-x+1/2,y+1/2' 'z,-x+1/2,-y+1/2' 'y,x+1/2,z+1/2' '-y,x+1/2,-z+1/2' 'y,-x+1/2,-z+1/2' '-y,-x+1/2,z+1/2' 'z,y+1/2,x+1/2' '-z,-y+1/2,x+1/2' '-z,y+1/2,-x+1/2' 'z,-y+1/2,-x+1/2' 'x,z+1/2,y+1/2' 'x,-z+1/2,-y+1/2' '-x,-z+1/2,y+1/2' '-x,z+1/2,-y+1/2' _cell_length_a 6.08646(11) _cell_length_b 6.08646(11) _cell_length_c 6.08646(11) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 225.473(7) _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ? # 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 # The next five fields are character fields that describe the specimen. _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' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # 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 ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? # 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 ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type 'X-ray' _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _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 four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 5.9997 _pd_meas_2theta_range_max 130.0140 _pd_meas_2theta_range_inc 0.016712 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ? # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ? # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ? # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 1.5246 _pd_proc_ls_prof_wR_factor 2.2098 _pd_proc_ls_prof_wR_expected 0.8883 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 15.6552 _pd_proc_ls_prof_cwR_factor 11.1944 _pd_proc_ls_prof_cwR_expected 4.5411 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 6.0768 _pd_proc_ls_prof_echi2 6.3379 # Items related to LS refinement _refine_ls_R_I_factor 9.4794 _refine_ls_number_reflns 36 _refine_ls_number_parameters 21 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 5.9997 _pd_proc_2theta_range_max 130.0410 _pd_proc_2theta_range_inc 0.016712 _pd_proc_wavelength 1.788920 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Hg1 0.00000 0.00000 0.00000 0.01000 1.00000 Uiso Hg Se1 0.25000 0.25000 0.25000 0.01000 1.00000 Uiso Se # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #---- raw/calc data loop ----- _pd_meas_2theta_range_min 5.9997 _pd_meas_2theta_range_max 130.014008 _pd_meas_2theta_range_inc 0.016714 _pd_proc_2theta_range_min 5.9997 _pd_proc_2theta_range_max 30.014008 _pd_proc_2theta_range_inc 0.016714 loop_ _pd_proc_2theta_ _pd_proc_intensity_total 5.9997 13073. 6.0164 13210. 6.0331 13393. 6.0498 13005. 6.0665 13304. 6.0832 13255. 6.0999 13291. 6.1167 12967. 6.1334 13340. 6.1501 13186. 6.1668 13148. 6.1835 13043. 6.2002 13194. 6.2169 13105. 6.2336 13345. 6.2503 13146. 6.2671 13268. 6.2838 13142. 6.3005 13463. 6.3172 13282. 6.3339 13294. 6.3506 13081. 6.3673 13141. 6.3840 13299. 6.4007 13008. 6.4175 13213. 6.4342 13369. 6.4509 13268. 6.4676 13176. 6.4843 13106. 6.5010 13164. 6.5177 13408. 6.5344 13251. 6.5511 13195. 6.5679 13498. 6.5846 13419. 6.6013 13028. 6.6180 13394. 6.6347 13350. 6.6514 13450. 6.6681 13354. 6.6848 13527. 6.7015 13222. 6.7183 13430. 6.7350 13250. 6.7517 13402. 6.7684 13491. 6.7851 12982. 6.8018 13221. 6.8185 13285. 6.8352 13368. 6.8519 13315. 6.8687 13420. 6.8854 13314. 6.9021 13536. 6.9188 13475. 6.9355 13382. 6.9522 13269. 6.9689 13680. 6.9856 13663. 7.0023 13452. 7.0191 13235. 7.0358 13158. 7.0525 13419. 7.0692 13487. 7.0859 13205. 7.1026 13397. 7.1193 13366. 7.1360 13443. 7.1528 13551. 7.1695 13361. 7.1862 13287. 7.2029 13533. 7.2196 13140. 7.2363 13315. 7.2530 13703. 7.2697 13242. 7.2864 13498. 7.3032 13533. 7.3199 13309. 7.3366 13449. 7.3533 13541. 7.3700 13502. 7.3867 13415. 7.4034 13501. 7.4201 13269. 7.4368 13355. 7.4536 13380. 7.4703 13456. 7.4870 13270. 7.5037 13629. 7.5204 13367. 7.5371 13431. 7.5538 13436. 7.5705 13440. 7.5872 13183. 7.6040 13446. 7.6207 13296. 7.6374 13536. 7.6541 13417. 7.6708 13534. 7.6875 13495. 7.7042 13309. 7.7209 13644. 7.7376 13521. 7.7544 13227. 7.7711 13514. 7.7878 13419. 7.8045 13260. 7.8212 13372. 7.8379 13301. 7.8546 13393. 7.8713 13369. 7.8880 13326. 7.9048 13350. 7.9215 13616. 7.9382 13517. 7.9549 13424. 7.9716 13539. 7.9883 13383. 8.0050 13452. 8.0217 13331. 8.0384 13451. 8.0552 13402. 8.0719 13439. 8.0886 13464. 8.1053 13302. 8.1220 13621. 8.1387 13379. 8.1554 13391. 8.1721 13146. 8.1888 13011. 8.2056 13535. 8.2223 13455. 8.2390 13289. 8.2557 13326. 8.2724 13205. 8.2891 13002. 8.3058 13204. 8.3225 13405. 8.3393 13367. 8.3560 13098. 8.3727 13434. 8.3894 13297. 8.4061 13252. 8.4228 13314. 8.4395 13284. 8.4562 13259. 8.4729 13167. 8.4897 13407. 8.5064 13326. 8.5231 13432. 8.5398 13234. 8.5565 13260. 8.5732 13171. 8.5899 13404. 8.6066 13159. 8.6233 13366. 8.6401 13258. 8.6568 13189. 8.6735 13197. 8.6902 13214. 8.7069 13219. 8.7236 13257. 8.7403 13268. 8.7570 13197. 8.7737 13314. 8.7905 13292. 8.8072 13172. 8.8239 13186. 8.8406 13250. 8.8573 13217. 8.8740 13054. 8.8907 13021. 8.9074 13267. 8.9241 13216. 8.9409 13082. 8.9576 12787. 8.9743 13257. 8.9910 13092. 9.0077 12990. 9.0244 13167. 9.0411 13227. 9.0578 13088. 9.0745 13105. 9.0913 13048. 9.1080 13050. 9.1247 13065. 9.1414 13033. 9.1581 13071. 9.1748 13104. 9.1915 13138. 9.2082 13251. 9.2249 13074. 9.2417 13055. 9.2584 12929. 9.2751 13145. 9.2918 13155. 9.3085 13058. 9.3252 12761. 9.3419 13018. 9.3586 13076. 9.3753 13133. 9.3921 12733. 9.4088 13089. 9.4255 12973. 9.4422 12760. 9.4589 12879. 9.4756 13006. 9.4923 13130. 9.5090 13028. 9.5258 13192. 9.5425 13054. 9.5592 12945. 9.5759 13074. 9.5926 13149. 9.6093 12882. 9.6260 13086. 9.6427 12903. 9.6594 12968. 9.6762 12976. 9.6929 12945. 9.7096 13019. 9.7263 13278. 9.7430 12871. 9.7597 12731. 9.7764 12890. 9.7931 12779. 9.8098 13078. 9.8266 12871. 9.8433 12776. 9.8600 13068. 9.8767 12867. 9.8934 13062. 9.9101 12813. 9.9268 12780. 9.9435 12804. 9.9602 12909. 9.9770 12806. 9.9937 12781. 10.0104 12994. 10.0271 12901. 10.0438 12764. 10.0605 12977. 10.0772 12755. 10.0939 12825. 10.1106 12730. 10.1274 12823. 10.1441 12827. 10.1608 12659. 10.1775 12746. 10.1942 12833. 10.2109 12892. 10.2276 12753. 10.2443 12837. 10.2610 12799. 10.2778 12855. 10.2945 13040. 10.3112 12842. 10.3279 12642. 10.3446 12645. 10.3613 12863. 10.3780 12969. 10.3947 12680. 10.4114 12663. 10.4282 12627. 10.4449 12629. 10.4616 12767. 10.4783 12768. 10.4950 12720. 10.5117 12775. 10.5284 12662. 10.5451 12796. 10.5618 12572. 10.5786 12873. 10.5953 12666. 10.6120 12709. 10.6287 12927. 10.6454 12734. 10.6621 12852. 10.6788 12718. 10.6955 12634. 10.7123 12715. 10.7290 12746. 10.7457 12571. 10.7624 12569. 10.7791 12664. 10.7958 12804. 10.8125 12924. 10.8292 12839. 10.8459 12685. 10.8627 12706. 10.8794 12830. 10.8961 12761. 10.9128 12885. 10.9295 12724. 10.9462 12612. 10.9629 12820. 10.9796 12690. 10.9963 12744. 11.0131 12735. 11.0298 12702. 11.0465 12840. 11.0632 12685. 11.0799 12804. 11.0966 12975. 11.1133 12636. 11.1300 12760. 11.1467 12691. 11.1635 12780. 11.1802 12716. 11.1969 12791. 11.2136 12670. 11.2303 12790. 11.2470 12675. 11.2637 12495. 11.2804 12719. 11.2971 12557. 11.3139 12524. 11.3306 12547. 11.3473 12492. 11.3640 12657. 11.3807 12797. 11.3974 12483. 11.4141 12707. 11.4308 12316. 11.4475 12840. 11.4643 12786. 11.4810 12526. 11.4977 12565. 11.5144 12429. 11.5311 12534. 11.5478 12531. 11.5645 12458. 11.5812 12612. 11.5979 12677. 11.6147 12327. 11.6314 12578. 11.6481 12754. 11.6648 12510. 11.6815 12705. 11.6982 12538. 11.7149 12557. 11.7316 12352. 11.7484 12566. 11.7651 12403. 11.7818 12388. 11.7985 12401. 11.8152 12677. 11.8319 12411. 11.8486 12452. 11.8653 12523. 11.8820 12585. 11.8988 12555. 11.9155 12295. 11.9322 12428. 11.9489 12515. 11.9656 12482. 11.9823 12509. 11.9990 12485. 12.0157 12405. 12.0324 12468. 12.0492 12282. 12.0659 12580. 12.0826 12452. 12.0993 12540. 12.1160 12545. 12.1327 12507. 12.1494 12464. 12.1661 12238. 12.1828 12388. 12.1996 12336. 12.2163 12531. 12.2330 12456. 12.2497 12366. 12.2664 12365. 12.2831 12484. 12.2998 12300. 12.3165 12378. 12.3332 12159. 12.3500 12556. 12.3667 12010. 12.3834 12330. 12.4001 12249. 12.4168 12398. 12.4335 12300. 12.4502 12393. 12.4669 12350. 12.4836 12499. 12.5004 12285. 12.5171 12547. 12.5338 12420. 12.5505 12252. 12.5672 12304. 12.5839 12359. 12.6006 12504. 12.6173 12253. 12.6340 12190. 12.6508 12560. 12.6675 12279. 12.6842 12330. 12.7009 12334. 12.7176 12380. 12.7343 12335. 12.7510 12440. 12.7677 12168. 12.7844 12346. 12.8012 12330. 12.8179 12372. 12.8346 12185. 12.8513 12249. 12.8680 12523. 12.8847 12262. 12.9014 12320. 12.9181 12263. 12.9349 12235. 12.9516 12285. 12.9683 12200. 12.9850 12232. 13.0017 12223. 13.0184 12291. 13.0351 12068. 13.0518 12091. 13.0685 12117. 13.0853 12227. 13.1020 12268. 13.1187 12268. 13.1354 12363. 13.1521 12274. 13.1688 12224. 13.1855 12232. 13.2022 12305. 13.2189 12257. 13.2357 12345. 13.2524 12313. 13.2691 12263. 13.2858 12210. 13.3025 12465. 13.3192 11994. 13.3359 12169. 13.3526 12286. 13.3693 12238. 13.3861 12301. 13.4028 12335. 13.4195 12329. 13.4362 12140. 13.4529 12340. 13.4696 12272. 13.4863 12278. 13.5030 12216. 13.5197 12181. 13.5365 12232. 13.5532 12307. 13.5699 12140. 13.5866 12217. 13.6033 12210. 13.6200 12400. 13.6367 12172. 13.6534 12229. 13.6701 12017. 13.6869 12146. 13.7036 12124. 13.7203 12236. 13.7370 12078. 13.7537 12027. 13.7704 12152. 13.7871 12173. 13.8038 12116. 13.8205 12073. 13.8373 12332. 13.8540 12192. 13.8707 12016. 13.8874 12046. 13.9041 12265. 13.9208 12135. 13.9375 11855. 13.9542 12271. 13.9709 12158. 13.9877 12292. 14.0044 12269. 14.0211 11956. 14.0378 12189. 14.0545 12176. 14.0712 12010. 14.0879 11995. 14.1046 12112. 14.1214 12105. 14.1381 12232. 14.1548 12123. 14.1715 12374. 14.1882 12231. 14.2049 12248. 14.2216 12162. 14.2383 12380. 14.2550 12140. 14.2718 12070. 14.2885 12202. 14.3052 12153. 14.3219 12074. 14.3386 12144. 14.3553 12209. 14.3720 12466. 14.3887 12058. 14.4054 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11702. 129.2286 12032. 129.2453 11936. 129.2620 12010. 129.2787 12134. 129.2954 12314. 129.3121 12394. 129.3288 12439. 129.3456 12565. 129.3623 12552. 129.3790 12449. 129.3957 12464. 129.4124 12477. 129.4291 12463. 129.4458 12074. 129.4625 12250. 129.4792 12122. 129.4960 12155. 129.5127 12137. 129.5294 11854. 129.5461 11830. 129.5628 11725. 129.5795 11820. 129.5962 11929. 129.6129 11777. 129.6297 11811. 129.6464 11664. 129.6631 11918. 129.6798 11846. 129.6965 12030. 129.7132 11854. 129.7299 12035. 129.7466 11947. 129.7633 12051. 129.7801 12000. 129.7968 11801. 129.8135 11643. 129.8302 11907. 129.8469 11980. 129.8636 11794. 129.8803 11843. 129.8970 11910. 129.9137 11982. 129.9305 11870. 129.9472 11763. 129.9639 11673. 129.9806 11668. 129.9973 11615. 130.0140 11448. #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ loop_ _publcif_info_cif.paper_type ? loop_ _publcif_info_cif.paper_type ? _publcif_funding_html ; ; loop_ _publcif_info_cif.paper_type ? _publcif_funding_html ; ; loop_ _publcif_info_cif.paper_type ? _publcif_funding_html ; ; loop_ _publcif_info_cif.paper_type ? _publcif_funding_html ; ; loop_ _publcif_info_cif.paper_type ? _publcif_funding_html ; ;