data_canosioite _publ_contact_author_name 'Fernando Camara' _publ_contact_author_address 'Dip. di Scienze della Terra, University of Turin' _publ_contact_author_email fernando.camaraartigas@unito.it _publ_contact_author_phone +390116705132 _publ_contact_author_fax +390116705128 loop_ _publ_author_name _publ_author_address 'Fernando Camara' 'Dip. di Scienze della Terra, University of Turin' _chemical_name_mineral 'canosioite' _chemical_compound_source 'La Valletta mine, Maira Valley, Italy' _chemical_formula_analytical 'Al0.3 As1.28 Ba3.84 F 0.02 Fe1.04 Mg0.12 Mn0.58 H1.98 O17.98 Pb0.1 Sr0.04 V0.72' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'As2.20 Fe1.53 H2 Mg0.47 O18 V1.80, 3.726(Ba), 0.274(Sr)' _chemical_formula_sum 'As2.20 Ba3.73 Fe1.53 H2 Mg0.47 O18 Sr0.27 V1.88' _chemical_formula_weight 1183.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pb' 'Pb' -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_H-M_alt 'P 21/m' _space_group_name_Hall '-P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 7.8642(4) _cell_length_b 6.1083(3) _cell_length_c 9.1670(5) _cell_angle_alpha 90.00 _cell_angle_beta 112.874(6) _cell_angle_gamma 90.00 _cell_volume 405.73(4) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2505 _cell_measurement_theta_min 2.505 _cell_measurement_theta_max 36.160 _exptl_crystal_description 'irregular fragment' _exptl_crystal_colour orange-brown _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 4.827 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 525 _exptl_absorpt_coefficient_mu 16.706 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.299 _exptl_absorpt_correction_T_max 0.421 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Oxford Gemini R Ultra' _diffrn_measurement_method \w _diffrn_reflns_number 2505 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_sigmaI/netI 0.0395 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 4.12 _diffrn_reflns_theta_max 32.19 _reflns_number_total 1405 _reflns_number_gt 1245 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro Agilent Tech. V1.171.36.20' _computing_cell_refinement 'CrysAlisPro Agilent Tech. V1.171.36.20' _computing_data_reduction 'CrysAlisPro Agilent Tech. V1.171.36.20' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 1405 _refine_ls_number_parameters 88 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0330 _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_ref 0.0545 _refine_ls_wR_factor_gt 0.0520 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V1 V 0.43719(9) 0.2500 0.17014(7) 0.0080(2) Uani 0.588(12) 2 d SP . . As1 As 0.43719(9) 0.2500 0.17014(7) 0.0080(2) Uani 0.412(12) 2 d SP . . As2 As 0.04486(7) 0.2500 0.33357(6) 0.00664(19) Uani 0.686(14) 2 d SP . . V2 V 0.04486(7) 0.2500 0.33357(6) 0.00664(19) Uani 0.314(14) 2 d SP . . Mg Mg 0.0000 0.0000 0.0000 0.0078(2) Uani 0.233(9) 2 d SP . . Fe Fe 0.0000 0.0000 0.0000 0.0078(2) Uani 0.767(9) 2 d SP . . Ba1 Ba 0.26494(4) 0.2500 0.75236(4) 0.01679(12) Uani 0.957(13) 2 d SP . . Sr1 Sr 0.26494(4) 0.2500 0.75236(4) 0.01679(12) Uani 0.043(13) 2 d SP . . Sr2 Sr 0.67834(4) 0.2500 0.58533(4) 0.01018(10) Uani 0.094(13) 2 d SP . . Ba2 Ba 0.67834(4) 0.2500 0.58533(4) 0.01018(10) Uani 0.906(13) 2 d SP . . O1 O -0.0055(4) 0.5185(4) 0.7815(3) 0.0144(6) Uani 1 1 d . . . O2 O 0.2660(5) 0.2500 0.4567(4) 0.0186(9) Uani 1 2 d S . . O3 O 0.9115(6) 0.2500 0.4349(5) 0.0245(10) Uani 1 2 d S . . O4 O 0.4942(4) 0.0281(4) 0.2873(3) 0.0173(6) Uani 1 1 d . . . O5 O 0.5514(6) 0.2500 0.0489(5) 0.0325(12) Uani 1 2 d S . . O6 O 0.1986(5) 0.2500 0.0466(4) 0.0168(8) Uani 1 2 d S . . O7 O 0.8295(5) 0.2500 0.9316(4) 0.0123(8) Uani 1 2 d S . . H7 H 0.765(14) 0.2500 0.979(11) 0.07(3) Uiso 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 V1 0.0077(3) 0.0085(4) 0.0067(3) 0.000 0.0017(2) 0.000 As1 0.0077(3) 0.0085(4) 0.0067(3) 0.000 0.0017(2) 0.000 As2 0.0078(3) 0.0062(3) 0.0062(3) 0.000 0.0031(2) 0.000 V2 0.0078(3) 0.0062(3) 0.0062(3) 0.000 0.0031(2) 0.000 Mg 0.0100(4) 0.0067(4) 0.0062(4) 0.0006(3) 0.0025(3) 0.0004(3) Fe 0.0100(4) 0.0067(4) 0.0062(4) 0.0006(3) 0.0025(3) 0.0004(3) Ba1 0.01548(17) 0.0234(2) 0.01428(18) 0.000 0.00889(13) 0.000 Sr1 0.01548(17) 0.0234(2) 0.01428(18) 0.000 0.00889(13) 0.000 Sr2 0.00996(15) 0.01118(16) 0.00970(15) 0.000 0.00415(11) 0.000 Ba2 0.00996(15) 0.01118(16) 0.00970(15) 0.000 0.00415(11) 0.000 O1 0.0185(13) 0.0121(13) 0.0134(12) -0.0009(11) 0.0071(10) 0.0001(11) O2 0.0122(17) 0.027(2) 0.0141(18) 0.000 0.0025(14) 0.000 O3 0.021(2) 0.034(2) 0.028(2) 0.000 0.0189(18) 0.000 O4 0.0172(13) 0.0136(13) 0.0190(13) 0.0014(11) 0.0047(11) 0.0004(11) O5 0.020(2) 0.063(3) 0.023(2) 0.000 0.0175(18) 0.000 O6 0.0151(17) 0.0188(19) 0.0151(18) 0.000 0.0043(14) 0.000 O7 0.0131(17) 0.0098(17) 0.0137(17) 0.000 0.0047(14) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag V1 O4 1.679(3) . ? V1 O4 1.679(3) 4_565 ? V1 O5 1.679(4) . ? V1 O6 1.775(4) . ? V1 Sr1 3.5312(7) 1_554 ? V1 Ba1 3.5312(7) 1_554 ? V1 Sr2 3.5314(7) . ? V1 Sr1 3.7451(4) 3_666 ? V1 Ba1 3.7451(4) 3_666 ? V1 Ba1 3.7451(4) 3_656 ? V1 Sr1 3.7451(4) 3_656 ? As2 O3 1.649(4) 1_455 ? As2 O2 1.665(4) . ? As2 O1 1.719(3) 2_546 ? As2 O1 1.719(3) 3_566 ? As2 Ba1 3.5452(7) . ? As2 Ba2 3.6553(4) 3_666 ? As2 Sr2 3.6553(4) 3_666 ? As2 Ba2 3.6553(4) 3_656 ? As2 Sr2 3.6553(4) 3_656 ? As2 Sr1 3.7937(4) 3_556 ? As2 Ba1 3.7937(4) 3_556 ? Mg O7 1.967(2) 1_454 ? Mg O7 1.967(2) 3_656 ? Mg O1 1.990(3) 2_546 ? Mg O1 1.990(3) 4_564 ? Mg O6 2.106(3) 3 ? Mg O6 2.106(3) . ? Mg Fe 3.05415(14) 2_545 ? Mg Fe 3.05415(14) 2 ? Mg Mg 3.05415(14) 2 ? Mg Mg 3.05415(14) 2_545 ? Mg V2 3.3118(5) 3 ? Ba1 O4 2.672(3) 2_656 ? Ba1 O4 2.672(3) 3_656 ? Ba1 O2 2.713(4) . ? Ba1 O5 2.775(4) 1_556 ? Ba1 O1 2.779(3) 4_565 ? Ba1 O1 2.779(3) . ? Ba1 O6 2.939(4) 1_556 ? Ba1 O3 3.147(4) 1_455 ? Ba1 V1 3.5312(7) 1_556 ? Ba1 As1 3.5312(7) 1_556 ? Sr2 O3 2.689(4) . ? Sr2 O4 2.706(3) 3_656 ? Sr2 O4 2.706(3) 2_656 ? Sr2 O4 2.885(3) . ? Sr2 O4 2.885(3) 4_565 ? Sr2 O7 2.925(4) . ? Sr2 O1 2.938(3) 1_655 ? Sr2 O1 2.938(3) 4_665 ? Sr2 O2 2.989(4) . ? Sr2 O2 3.1304(9) 3_666 ? Sr2 O2 3.1304(9) 3_656 ? O1 V2 1.719(3) 3_566 ? O1 As2 1.719(3) 3_566 ? O1 Fe 1.990(3) 2_556 ? O1 Mg 1.990(3) 2_556 ? O1 Ba2 2.938(3) 1_455 ? O1 Sr2 2.938(3) 1_455 ? O2 Ba2 3.1304(9) 3_666 ? O2 Sr2 3.1304(9) 3_666 ? O2 Sr2 3.1304(9) 3_656 ? O2 Ba2 3.1304(9) 3_656 ? O3 V2 1.650(4) 1_655 ? O3 As2 1.650(4) 1_655 ? O3 Sr1 3.147(4) 1_655 ? O3 Ba1 3.147(4) 1_655 ? O4 Sr1 2.672(3) 3_656 ? O4 Ba1 2.672(3) 3_656 ? O4 Ba2 2.706(3) 3_656 ? O4 Sr2 2.706(3) 3_656 ? O5 Sr1 2.775(4) 1_554 ? O5 Ba1 2.775(4) 1_554 ? O6 Fe 2.106(3) 2 ? O6 Mg 2.106(3) 2 ? O6 Sr1 2.939(4) 1_554 ? O6 Ba1 2.939(4) 1_554 ? O7 Fe 1.967(2) 2_656 ? O7 Mg 1.967(2) 2_656 ? O7 Fe 1.967(2) 1_656 ? O7 Mg 1.967(2) 1_656 ? O7 H7 0.79(10) . ? 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_3 _geom_angle_publ_flag O4 V1 O4 107.70(19) . 4_565 ? O4 V1 O5 110.19(13) . . ? O4 V1 O5 110.19(13) 4_565 . ? O4 V1 O6 111.20(11) . . ? O4 V1 O6 111.20(11) 4_565 . ? O5 V1 O6 106.40(19) . . ? O4 V1 Sr1 126.05(10) . 1_554 ? O4 V1 Sr1 126.05(10) 4_565 1_554 ? O5 V1 Sr1 50.23(14) . 1_554 ? O6 V1 Sr1 56.16(12) . 1_554 ? O4 V1 Ba1 126.05(10) . 1_554 ? O4 V1 Ba1 126.05(10) 4_565 1_554 ? O5 V1 Ba1 50.23(14) . 1_554 ? O6 V1 Ba1 56.16(12) . 1_554 ? Sr1 V1 Ba1 0.000(13) 1_554 1_554 ? O4 V1 Sr2 54.01(10) . . ? O4 V1 Sr2 54.01(10) 4_565 . ? O5 V1 Sr2 120.81(15) . . ? O6 V1 Sr2 132.79(13) . . ? Sr1 V1 Sr2 171.04(2) 1_554 . ? Ba1 V1 Sr2 171.04(2) 1_554 . ? O4 V1 Sr1 123.04(9) . 3_666 ? O4 V1 Sr1 39.49(10) 4_565 3_666 ? O5 V1 Sr1 70.70(7) . 3_666 ? O6 V1 Sr1 123.30(3) . 3_666 ? Sr1 V1 Sr1 98.842(14) 1_554 3_666 ? Ba1 V1 Sr1 98.842(14) 1_554 3_666 ? Sr2 V1 Sr1 76.189(12) . 3_666 ? O4 V1 Ba1 123.04(9) . 3_666 ? O4 V1 Ba1 39.49(10) 4_565 3_666 ? O5 V1 Ba1 70.70(7) . 3_666 ? O6 V1 Ba1 123.30(3) . 3_666 ? Sr1 V1 Ba1 98.842(14) 1_554 3_666 ? Ba1 V1 Ba1 98.842(14) 1_554 3_666 ? Sr2 V1 Ba1 76.189(12) . 3_666 ? Sr1 V1 Ba1 0.000(10) 3_666 3_666 ? O4 V1 Ba1 39.49(10) . 3_656 ? O4 V1 Ba1 123.04(9) 4_565 3_656 ? O5 V1 Ba1 70.70(7) . 3_656 ? O6 V1 Ba1 123.30(3) . 3_656 ? Sr1 V1 Ba1 98.842(14) 1_554 3_656 ? Ba1 V1 Ba1 98.842(14) 1_554 3_656 ? Sr2 V1 Ba1 76.189(12) . 3_656 ? Sr1 V1 Ba1 109.273(18) 3_666 3_656 ? Ba1 V1 Ba1 109.273(18) 3_666 3_656 ? O4 V1 Sr1 39.49(10) . 3_656 ? O4 V1 Sr1 123.04(9) 4_565 3_656 ? O5 V1 Sr1 70.70(7) . 3_656 ? O6 V1 Sr1 123.30(3) . 3_656 ? Sr1 V1 Sr1 98.842(14) 1_554 3_656 ? Ba1 V1 Sr1 98.842(14) 1_554 3_656 ? Sr2 V1 Sr1 76.189(12) . 3_656 ? Sr1 V1 Sr1 109.273(18) 3_666 3_656 ? Ba1 V1 Sr1 109.273(18) 3_666 3_656 ? Ba1 V1 Sr1 0.000(16) 3_656 3_656 ? O3 As2 O2 110.1(2) 1_455 . ? O3 As2 O1 110.08(12) 1_455 2_546 ? O2 As2 O1 107.92(11) . 2_546 ? O3 As2 O1 110.08(12) 1_455 3_566 ? O2 As2 O1 107.92(11) . 3_566 ? O1 As2 O1 110.70(18) 2_546 3_566 ? O3 As2 Ba1 62.60(14) 1_455 . ? O2 As2 Ba1 47.48(14) . . ? O1 As2 Ba1 124.08(9) 2_546 . ? O1 As2 Ba1 124.08(9) 3_566 . ? O3 As2 Ba2 110.14(7) 1_455 3_666 ? O2 As2 Ba2 58.64(3) . 3_666 ? O1 As2 Ba2 139.75(9) 2_546 3_666 ? O1 As2 Ba2 52.30(9) 3_566 3_666 ? Ba1 As2 Ba2 77.190(11) . 3_666 ? O3 As2 Sr2 110.14(7) 1_455 3_666 ? O2 As2 Sr2 58.64(3) . 3_666 ? O1 As2 Sr2 139.75(9) 2_546 3_666 ? O1 As2 Sr2 52.30(9) 3_566 3_666 ? Ba1 As2 Sr2 77.190(11) . 3_666 ? Ba2 As2 Sr2 0.000(9) 3_666 3_666 ? O3 As2 Ba2 110.14(7) 1_455 3_656 ? O2 As2 Ba2 58.64(3) . 3_656 ? O1 As2 Ba2 52.30(9) 2_546 3_656 ? O1 As2 Ba2 139.75(9) 3_566 3_656 ? Ba1 As2 Ba2 77.190(10) . 3_656 ? Ba2 As2 Ba2 113.346(16) 3_666 3_656 ? Sr2 As2 Ba2 113.346(16) 3_666 3_656 ? O3 As2 Sr2 110.14(7) 1_455 3_656 ? O2 As2 Sr2 58.64(3) . 3_656 ? O1 As2 Sr2 52.30(9) 2_546 3_656 ? O1 As2 Sr2 139.75(9) 3_566 3_656 ? Ba1 As2 Sr2 77.190(10) . 3_656 ? Ba2 As2 Sr2 113.346(16) 3_666 3_656 ? Sr2 As2 Sr2 113.346(16) 3_666 3_656 ? Ba2 As2 Sr2 0.000(16) 3_656 3_656 ? O3 As2 Sr1 67.62(7) 1_455 3_556 ? O2 As2 Sr1 123.92(3) . 3_556 ? O1 As2 Sr1 42.46(9) 2_546 3_556 ? O1 As2 Sr1 125.93(9) 3_566 3_556 ? Ba1 As2 Sr1 103.218(12) . 3_556 ? Ba2 As2 Sr1 176.875(15) 3_666 3_556 ? Sr2 As2 Sr1 176.875(15) 3_666 3_556 ? Ba2 As2 Sr1 69.707(7) 3_656 3_556 ? Sr2 As2 Sr1 69.707(7) 3_656 3_556 ? O3 As2 Ba1 67.62(7) 1_455 3_556 ? O2 As2 Ba1 123.92(3) . 3_556 ? O1 As2 Ba1 42.46(9) 2_546 3_556 ? O1 As2 Ba1 125.93(9) 3_566 3_556 ? Ba1 As2 Ba1 103.218(12) . 3_556 ? Ba2 As2 Ba1 176.875(15) 3_666 3_556 ? Sr2 As2 Ba1 176.875(15) 3_666 3_556 ? Ba2 As2 Ba1 69.707(7) 3_656 3_556 ? Sr2 As2 Ba1 69.707(7) 3_656 3_556 ? Sr1 As2 Ba1 0.000(15) 3_556 3_556 ? O7 Mg O7 180.0 1_454 3_656 ? O7 Mg O1 91.27(13) 1_454 2_546 ? O7 Mg O1 88.73(13) 3_656 2_546 ? O7 Mg O1 88.73(13) 1_454 4_564 ? O7 Mg O1 91.27(13) 3_656 4_564 ? O1 Mg O1 180.0 2_546 4_564 ? O7 Mg O6 97.96(11) 1_454 3 ? O7 Mg O6 82.04(11) 3_656 3 ? O1 Mg O6 88.24(12) 2_546 3 ? O1 Mg O6 91.76(12) 4_564 3 ? O7 Mg O6 82.04(11) 1_454 . ? O7 Mg O6 97.96(11) 3_656 . ? O1 Mg O6 91.76(12) 2_546 . ? O1 Mg O6 88.24(12) 4_564 . ? O6 Mg O6 180.0 3 . ? O7 Mg Fe 140.92(8) 1_454 2_545 ? O7 Mg Fe 39.08(8) 3_656 2_545 ? O1 Mg Fe 93.26(7) 2_546 2_545 ? O1 Mg Fe 86.74(7) 4_564 2_545 ? O6 Mg Fe 43.52(7) 3 2_545 ? O6 Mg Fe 136.48(7) . 2_545 ? O7 Mg Fe 39.08(8) 1_454 2 ? O7 Mg Fe 140.92(8) 3_656 2 ? O1 Mg Fe 86.74(7) 2_546 2 ? O1 Mg Fe 93.26(7) 4_564 2 ? O6 Mg Fe 136.48(7) 3 2 ? O6 Mg Fe 43.52(7) . 2 ? Fe Mg Fe 180.0 2_545 2 ? O7 Mg Mg 39.08(8) 1_454 2 ? O7 Mg Mg 140.92(8) 3_656 2 ? O1 Mg Mg 86.74(7) 2_546 2 ? O1 Mg Mg 93.26(7) 4_564 2 ? O6 Mg Mg 136.48(7) 3 2 ? O6 Mg Mg 43.52(7) . 2 ? Fe Mg Mg 180.0 2_545 2 ? Fe Mg Mg 0.0 2 2 ? O7 Mg Mg 140.92(8) 1_454 2_545 ? O7 Mg Mg 39.08(8) 3_656 2_545 ? O1 Mg Mg 93.26(7) 2_546 2_545 ? O1 Mg Mg 86.74(7) 4_564 2_545 ? O6 Mg Mg 43.52(7) 3 2_545 ? O6 Mg Mg 136.48(7) . 2_545 ? Fe Mg Mg 0.0 2_545 2_545 ? Fe Mg Mg 180.0 2 2_545 ? Mg Mg Mg 180.0 2 2_545 ? O7 Mg V2 104.40(10) 1_454 3 ? O7 Mg V2 75.60(10) 3_656 3 ? O1 Mg V2 155.29(7) 2_546 3 ? O1 Mg V2 24.71(7) 4_564 3 ? O6 Mg V2 70.98(10) 3 3 ? O6 Mg V2 109.02(10) . 3 ? Fe Mg V2 62.542(5) 2_545 3 ? Fe Mg V2 117.458(5) 2 3 ? Mg Mg V2 117.458(5) 2 3 ? Mg Mg V2 62.542(5) 2_545 3 ? O4 Ba1 O4 78.94(12) 2_656 3_656 ? O4 Ba1 O2 65.58(8) 2_656 . ? O4 Ba1 O2 65.58(8) 3_656 . ? O4 Ba1 O5 77.57(9) 2_656 1_556 ? O4 Ba1 O5 77.57(9) 3_656 1_556 ? O2 Ba1 O5 131.43(12) . 1_556 ? O4 Ba1 O1 175.91(7) 2_656 4_565 ? O4 Ba1 O1 104.31(8) 3_656 4_565 ? O2 Ba1 O1 113.30(8) . 4_565 ? O5 Ba1 O1 105.43(8) 1_556 4_565 ? O4 Ba1 O1 104.31(8) 2_656 . ? O4 Ba1 O1 175.91(7) 3_656 . ? O2 Ba1 O1 113.30(8) . . ? O5 Ba1 O1 105.43(8) 1_556 . ? O1 Ba1 O1 72.32(11) 4_565 . ? O4 Ba1 O6 120.86(8) 2_656 1_556 ? O4 Ba1 O6 120.86(8) 3_656 1_556 ? O2 Ba1 O6 170.74(10) . 1_556 ? O5 Ba1 O6 57.83(11) 1_556 1_556 ? O1 Ba1 O6 59.76(7) 4_565 1_556 ? O1 Ba1 O6 59.76(7) . 1_556 ? O4 Ba1 O3 106.98(8) 2_656 1_455 ? O4 Ba1 O3 106.98(8) 3_656 1_455 ? O2 Ba1 O3 54.62(11) . 1_455 ? O5 Ba1 O3 173.95(11) 1_556 1_455 ? O1 Ba1 O3 69.83(8) 4_565 1_455 ? O1 Ba1 O3 69.83(8) . 1_455 ? O6 Ba1 O3 116.13(10) 1_556 1_455 ? O4 Ba1 V1 98.88(6) 2_656 1_556 ? O4 Ba1 V1 98.88(6) 3_656 1_556 ? O2 Ba1 V1 159.14(8) . 1_556 ? O5 Ba1 V1 27.71(8) 1_556 1_556 ? O1 Ba1 V1 83.16(6) 4_565 1_556 ? O1 Ba1 V1 83.16(5) . 1_556 ? O6 Ba1 V1 30.11(7) 1_556 1_556 ? O3 Ba1 V1 146.24(7) 1_455 1_556 ? O4 Ba1 As1 98.88(6) 2_656 1_556 ? O4 Ba1 As1 98.88(6) 3_656 1_556 ? O2 Ba1 As1 159.14(8) . 1_556 ? O5 Ba1 As1 27.71(8) 1_556 1_556 ? O1 Ba1 As1 83.16(6) 4_565 1_556 ? O1 Ba1 As1 83.16(5) . 1_556 ? O6 Ba1 As1 30.11(7) 1_556 1_556 ? O3 Ba1 As1 146.24(7) 1_455 1_556 ? V1 Ba1 As1 0.00(2) 1_556 1_556 ? O4 Ba1 As2 85.76(6) 2_656 . ? O4 Ba1 As2 85.76(6) 3_656 . ? O2 Ba1 As2 26.89(8) . . ? O5 Ba1 As2 158.32(8) 1_556 . ? O1 Ba1 As2 91.97(6) 4_565 . ? O1 Ba1 As2 91.97(5) . . ? O6 Ba1 As2 143.85(7) 1_556 . ? O3 Ba1 As2 27.73(7) 1_455 . ? V1 Ba1 As2 173.966(17) 1_556 . ? As1 Ba1 As2 173.966(17) 1_556 . ? O3 Sr2 O4 141.04(6) . 3_656 ? O3 Sr2 O4 141.04(6) . 2_656 ? O4 Sr2 O4 77.77(12) 3_656 2_656 ? O3 Sr2 O4 72.88(9) . . ? O4 Sr2 O4 87.84(9) 3_656 . ? O4 Sr2 O4 123.52(5) 2_656 . ? O3 Sr2 O4 72.88(9) . 4_565 ? O4 Sr2 O4 123.52(5) 3_656 4_565 ? O4 Sr2 O4 87.84(9) 2_656 4_565 ? O4 Sr2 O4 56.05(10) . 4_565 ? O3 Sr2 O7 119.08(12) . . ? O4 Sr2 O7 65.94(8) 3_656 . ? O4 Sr2 O7 65.94(8) 2_656 . ? O4 Sr2 O7 150.50(6) . . ? O4 Sr2 O7 150.50(6) 4_565 . ? O3 Sr2 O1 74.35(9) . 1_655 ? O4 Sr2 O1 122.24(7) 3_656 1_655 ? O4 Sr2 O1 80.36(8) 2_656 1_655 ? O4 Sr2 O1 146.71(8) . 1_655 ? O4 Sr2 O1 108.14(7) 4_565 1_655 ? O7 Sr2 O1 56.32(8) . 1_655 ? O3 Sr2 O1 74.35(9) . 4_665 ? O4 Sr2 O1 80.36(8) 3_656 4_665 ? O4 Sr2 O1 122.24(7) 2_656 4_665 ? O4 Sr2 O1 108.14(7) . 4_665 ? O4 Sr2 O1 146.71(8) 4_565 4_665 ? O7 Sr2 O1 56.32(8) . 4_665 ? O1 Sr2 O1 67.87(10) 1_655 4_665 ? O3 Sr2 O2 130.49(12) . . ? O4 Sr2 O2 61.38(8) 3_656 . ? O4 Sr2 O2 61.38(8) 2_656 . ? O4 Sr2 O2 63.78(8) . . ? O4 Sr2 O2 63.78(8) 4_565 . ? O7 Sr2 O2 110.43(11) . . ? O1 Sr2 O2 140.52(6) 1_655 . ? O1 Sr2 O2 140.52(6) 4_665 . ? O3 Sr2 O2 77.35(7) . 3_666 ? O4 Sr2 O2 141.56(9) 3_656 3_666 ? O4 Sr2 O2 63.78(9) 2_656 3_666 ? O4 Sr2 O2 112.62(9) . 3_666 ? O4 Sr2 O2 57.84(9) 4_565 3_666 ? O7 Sr2 O2 96.68(7) . 3_666 ? O1 Sr2 O2 53.49(8) 1_655 3_666 ? O1 Sr2 O2 119.63(8) 4_665 3_666 ? O2 Sr2 O2 97.68(7) . 3_666 ? O3 Sr2 O2 77.35(7) . 3_656 ? O4 Sr2 O2 63.78(9) 3_656 3_656 ? O4 Sr2 O2 141.56(9) 2_656 3_656 ? O4 Sr2 O2 57.84(9) . 3_656 ? O4 Sr2 O2 112.62(9) 4_565 3_656 ? O7 Sr2 O2 96.68(7) . 3_656 ? O1 Sr2 O2 119.63(8) 1_655 3_656 ? O1 Sr2 O2 53.49(8) 4_665 3_656 ? O2 Sr2 O2 97.68(7) . 3_656 ? O2 Sr2 O2 154.66(15) 3_666 3_656 ? V2 O1 As2 0.00(6) 3_566 3_566 ? V2 O1 Fe 126.36(14) 3_566 2_556 ? As2 O1 Fe 126.36(14) 3_566 2_556 ? V2 O1 Mg 126.36(14) 3_566 2_556 ? As2 O1 Mg 126.36(14) 3_566 2_556 ? Fe O1 Mg 0.0 2_556 2_556 ? V2 O1 Ba1 112.86(12) 3_566 . ? As2 O1 Ba1 112.86(12) 3_566 . ? Fe O1 Ba1 110.20(10) 2_556 . ? Mg O1 Ba1 110.20(10) 2_556 . ? V2 O1 Ba2 100.12(11) 3_566 1_455 ? As2 O1 Ba2 100.12(11) 3_566 1_455 ? Fe O1 Ba2 105.45(10) 2_556 1_455 ? Mg O1 Ba2 105.45(10) 2_556 1_455 ? Ba1 O1 Ba2 96.25(8) . 1_455 ? V2 O1 Sr2 100.12(11) 3_566 1_455 ? As2 O1 Sr2 100.12(11) 3_566 1_455 ? Fe O1 Sr2 105.45(10) 2_556 1_455 ? Mg O1 Sr2 105.45(10) 2_556 1_455 ? Ba1 O1 Sr2 96.25(8) . 1_455 ? Ba2 O1 Sr2 0.000(10) 1_455 1_455 ? As2 O2 Ba1 105.63(18) . . ? As2 O2 Sr2 162.7(2) . . ? Ba1 O2 Sr2 91.72(11) . . ? As2 O2 Ba2 94.34(7) . 3_666 ? Ba1 O2 Ba2 100.24(7) . 3_666 ? Sr2 O2 Ba2 82.32(7) . 3_666 ? As2 O2 Sr2 94.34(7) . 3_666 ? Ba1 O2 Sr2 100.24(7) . 3_666 ? Sr2 O2 Sr2 82.32(7) . 3_666 ? Ba2 O2 Sr2 0.0 3_666 3_666 ? As2 O2 Sr2 94.34(7) . 3_656 ? Ba1 O2 Sr2 100.24(7) . 3_656 ? Sr2 O2 Sr2 82.32(7) . 3_656 ? Ba2 O2 Sr2 154.66(14) 3_666 3_656 ? Sr2 O2 Sr2 154.66(14) 3_666 3_656 ? As2 O2 Ba2 94.34(7) . 3_656 ? Ba1 O2 Ba2 100.24(7) . 3_656 ? Sr2 O2 Ba2 82.32(7) . 3_656 ? Ba2 O2 Ba2 154.66(14) 3_666 3_656 ? Sr2 O2 Ba2 154.66(14) 3_666 3_656 ? Sr2 O2 Ba2 0.000(12) 3_656 3_656 ? V2 O3 As2 0.00(2) 1_655 1_655 ? V2 O3 Sr2 176.9(2) 1_655 . ? As2 O3 Sr2 176.9(2) 1_655 . ? V2 O3 Sr1 89.67(16) 1_655 1_655 ? As2 O3 Sr1 89.67(16) 1_655 1_655 ? Sr2 O3 Sr1 93.39(12) . 1_655 ? V2 O3 Ba1 89.67(16) 1_655 1_655 ? As2 O3 Ba1 89.67(16) 1_655 1_655 ? Sr2 O3 Ba1 93.39(12) . 1_655 ? Sr1 O3 Ba1 0.000(11) 1_655 1_655 ? V1 O4 Sr1 116.96(14) . 3_656 ? V1 O4 Ba1 116.96(14) . 3_656 ? Sr1 O4 Ba1 0.000(19) 3_656 3_656 ? V1 O4 Ba2 136.80(14) . 3_656 ? Sr1 O4 Ba2 99.24(8) 3_656 3_656 ? Ba1 O4 Ba2 99.24(8) 3_656 3_656 ? V1 O4 Sr2 136.80(14) . 3_656 ? Sr1 O4 Sr2 99.24(8) 3_656 3_656 ? Ba1 O4 Sr2 99.24(8) 3_656 3_656 ? Ba2 O4 Sr2 0.000(10) 3_656 3_656 ? V1 O4 Sr2 97.91(11) . . ? Sr1 O4 Sr2 107.83(9) 3_656 . ? Ba1 O4 Sr2 107.83(9) 3_656 . ? Ba2 O4 Sr2 92.16(9) 3_656 . ? Sr2 O4 Sr2 92.16(9) 3_656 . ? V1 O5 Sr1 102.05(18) . 1_554 ? V1 O5 Ba1 102.05(18) . 1_554 ? Sr1 O5 Ba1 0.000(19) 1_554 1_554 ? V1 O6 Mg 130.23(9) . . ? V1 O6 Fe 130.23(9) . 2 ? Mg O6 Fe 92.96(14) . 2 ? V1 O6 Mg 130.23(9) . 2 ? Mg O6 Mg 92.96(14) . 2 ? Fe O6 Mg 0.0 2 2 ? V1 O6 Sr1 93.72(15) . 1_554 ? Mg O6 Sr1 101.32(12) . 1_554 ? Fe O6 Sr1 101.32(12) 2 1_554 ? Mg O6 Sr1 101.32(12) 2 1_554 ? V1 O6 Ba1 93.72(15) . 1_554 ? Mg O6 Ba1 101.32(12) . 1_554 ? Fe O6 Ba1 101.32(12) 2 1_554 ? Mg O6 Ba1 101.32(12) 2 1_554 ? Sr1 O6 Ba1 0.000(11) 1_554 1_554 ? Fe O7 Mg 0.0 2_656 2_656 ? Fe O7 Fe 101.84(17) 2_656 1_656 ? Mg O7 Fe 101.84(17) 2_656 1_656 ? Fe O7 Mg 101.84(17) 2_656 1_656 ? Mg O7 Mg 101.84(17) 2_656 1_656 ? Fe O7 Mg 0.0 1_656 1_656 ? Fe O7 Sr2 106.57(13) 2_656 . ? Mg O7 Sr2 106.57(13) 2_656 . ? Fe O7 Sr2 106.57(13) 1_656 . ? Mg O7 Sr2 106.57(13) 1_656 . ? Fe O7 H7 109(4) 2_656 . ? Mg O7 H7 109(4) 2_656 . ? Fe O7 H7 109(4) 1_656 . ? Mg O7 H7 109(4) 1_656 . ? Sr2 O7 H7 122(7) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O7 H7 O5 0.79(10) 2.02(10) 2.787(6) 166(9) 1_556 _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 32.19 _diffrn_measured_fraction_theta_full 0.911 _refine_diff_density_max 1.160 _refine_diff_density_min -1.307 _refine_diff_density_rms 0.224