#------------------------------------------------------------------------------ #$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/50/2105042.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2105042 loop_ _publ_author_name 'Schmidt, Horst' 'Paschke, Iris' 'Freyer, Daniela' 'Voigt, Wolfgang' _publ_section_title ; Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 467 _journal_page_last 475 _journal_paper_doi 10.1107/S0108768111041759 _journal_volume 67 _journal_year 2011 _chemical_compound_source Synthetic _chemical_formula_sum 'Ca H O4.5 S' _chemical_formula_weight 145.16 _chemical_name_mineral Bassanite _space_group_IT_number 5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 133.655(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 12 _cell_length_a 17.5180(8) _cell_length_b 6.92910(10) _cell_length_c 12.0344(2) _cell_measurement_reflns_used 100 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 1 _cell_volume 1056.89(9) _computing_cell_refinement Apex2 _computing_data_collection Apex2 _computing_data_reduction Apex2 _computing_molecular_graphics 'Diamond 3' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _database_code_amcsd 0019833 _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Bruker X8 Kappa. Apex2' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0510 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 15532 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 2.33 _exptl_absorpt_coefficient_mu 2.254 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.887 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 924 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.580 _refine_diff_density_min -0.489 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(3) _refine_ls_extinction_coef 0.00034(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 193 _refine_ls_number_reflns 15543 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.973 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0424 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0883 _refine_ls_wR_factor_ref 0.0956 _reflns_number_gt 12774 _reflns_number_total 15543 _reflns_threshold_expression >2sigma(I) _cod_data_source_file sn5106.cif _cod_data_source_block caso4_05 _cod_original_cell_volume 1056.88(4) _cod_original_formula_sum 'Ca O4.5 S H' _cod_database_code 2105042 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity Ca Ca1 0.33496(10) 0.29588(13) 0.57126(16) 0.0128(2) Uani d . 1 1 Ca Ca2 -0.16388(10) 0.34101(14) 0.05509(15) 0.01086(19) Uani d . 1 1 Ca Ca3 0.0000 0.5050(3) 0.5000 0.0118(3) Uani d S 1 2 Ca Ca4 0.0000 0.0014(3) 0.0000 0.0118(3) Uani d S 1 2 S S1 0.08626(12) 0.3120(2) 0.31005(19) 0.0102(3) Uani d . 1 1 S S2 0.24834(5) 0.0029(3) 0.24705(7) 0.0084(3) Uani d . 1 1 S S3 0.57935(13) 0.3338(2) 0.80377(19) 0.0096(2) Uani d . 1 1 O O1 0.0134(3) 0.3877(4) 0.3186(4) 0.0125(7) Uani d . 1 1 O O2 0.0272(2) 0.2603(5) 0.1521(4) 0.0164(8) Uani d . 1 1 O O3 0.1466(2) 0.1475(4) 0.4151(4) 0.0177(7) Uani d . 1 1 O O4 0.1659(2) 0.4619(4) 0.3609(3) 0.0141(6) Uani d . 1 1 O O5 0.1720(3) 0.1210(5) 0.1076(4) 0.0141(8) Uani d . 1 1 O O6 0.1830(2) 0.3859(6) 0.7602(4) 0.0146(8) Uani d . 1 1 O O7 0.3192(3) 0.1274(5) 0.3843(4) 0.0146(8) Uani d . 1 1 O O8 0.6651(2) 0.1904(4) 0.9036(4) 0.0140(7) Uani d . 1 1 O O9 0.6290(2) 0.5187(4) 0.8348(3) 0.0197(7) Uani d . 1 1 O O10 0.5120(3) 0.3333(4) 0.8354(4) 0.0165(8) Uani d . 1 1 O O11 0.5122(2) 0.2868(5) 0.6418(4) 0.0153(8) Uani d . 1 1 O O12 0.3171(2) 0.3751(6) 0.7433(4) 0.0144(7) Uani d . 1 1 O O13 0.0000 0.1599(6) 0.5000 0.0355(12) Uani d S 1 2 O O14 -0.1689(4) 0.5093(5) -0.1181(5) 0.0667(12) Uani d . 1 1 H H1 -0.185(5) 0.603(7) -0.151(7) 0.100 Uiso d . 1 1 H H2 -0.198(5) 0.472(8) -0.199(6) 0.100 Uiso d . 1 1 H H3 0.017(5) 0.100(6) 0.550(5) 0.100 Uiso d . 1 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.0062(3) 0.0164(7) 0.0127(5) -0.0001(4) 0.0053(4) -0.0024(4) Ca2 0.0080(3) 0.0111(6) 0.0109(4) -0.0007(4) 0.0056(3) 0.0005(3) Ca3 0.0070(6) 0.0190(8) 0.0077(7) 0.000 0.0044(6) 0.000 Ca4 0.0060(5) 0.0197(8) 0.0076(7) 0.000 0.0039(6) 0.000 S1 0.0064(4) 0.0134(7) 0.0092(6) -0.0003(4) 0.0048(4) 0.0005(4) S2 0.0032(6) 0.0177(8) 0.0050(8) 0.0009(2) 0.0031(6) 0.0011(2) S3 0.0063(4) 0.0130(7) 0.0084(6) 0.0013(5) 0.0045(4) 0.0028(5) O1 0.0132(13) 0.0142(16) 0.0117(13) -0.0004(10) 0.0092(11) -0.0024(10) O2 0.0094(15) 0.0205(17) 0.0148(16) -0.0002(11) 0.0066(14) -0.0023(12) O3 0.0103(14) 0.0188(15) 0.0150(14) 0.0090(11) 0.0053(12) 0.0083(11) O4 0.0116(15) 0.0064(13) 0.0208(14) -0.0030(10) 0.0099(14) -0.0024(10) O5 0.0088(14) 0.0163(15) 0.0125(16) 0.0044(11) 0.0055(13) 0.0063(12) O6 0.0078(15) 0.0190(18) 0.0183(16) -0.0057(12) 0.0095(14) -0.0018(12) O7 0.0130(15) 0.0145(16) 0.0137(16) -0.0025(12) 0.0083(13) -0.0062(12) O8 0.0011(12) 0.0146(14) 0.0145(14) 0.0028(10) 0.0010(11) 0.0029(10) O9 0.0172(16) 0.0176(14) 0.0212(16) -0.0073(11) 0.0120(14) -0.0043(12) O10 0.0122(15) 0.019(2) 0.0133(13) 0.0029(10) 0.0069(12) -0.0037(10) O11 0.0146(16) 0.0134(16) 0.0132(15) -0.0033(12) 0.0078(14) -0.0030(12) O12 0.0048(14) 0.0167(16) 0.0171(15) 0.0036(12) 0.0058(13) -0.0011(13) O13 0.058(3) 0.019(3) 0.033(3) 0.000 0.033(3) 0.000 O14 0.161(4) 0.0177(18) 0.084(3) 0.017(2) 0.109(3) 0.0137(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle O12 Ca1 O7 . . 160.93(16) O12 Ca1 O3 . 4_556 78.52(14) O7 Ca1 O3 . 4_556 118.45(11) O12 Ca1 O4 . 4_546 83.83(12) O7 Ca1 O4 . 4_546 80.13(12) O3 Ca1 O4 4_556 4_546 161.00(14) O12 Ca1 O4 . . 90.00(11) O7 Ca1 O4 . . 89.11(11) O3 Ca1 O4 4_556 . 67.43(10) O4 Ca1 O4 4_546 . 119.93(8) O12 Ca1 O10 . . 70.02(11) O7 Ca1 O10 . . 119.28(13) O3 Ca1 O10 4_556 . 79.63(10) O4 Ca1 O10 4_546 . 87.81(10) O4 Ca1 O10 . . 144.45(11) O12 Ca1 O11 . . 124.87(13) O7 Ca1 O11 . . 68.19(12) O3 Ca1 O11 4_556 . 85.95(11) O4 Ca1 O11 4_546 . 98.59(11) O4 Ca1 O11 . . 131.39(10) O10 Ca1 O11 . . 55.18(12) O12 Ca1 O3 . . 81.79(12) O7 Ca1 O3 . . 82.11(11) O3 Ca1 O3 4_556 . 118.64(9) O4 Ca1 O3 4_546 . 64.96(9) O4 Ca1 O3 . . 55.03(8) O10 Ca1 O3 . . 142.86(9) O11 Ca1 O3 . . 148.49(12) O12 Ca1 S3 . . 97.16(9) O7 Ca1 S3 . . 94.68(10) O3 Ca1 S3 4_556 . 79.62(9) O4 Ca1 S3 4_546 . 95.80(7) O4 Ca1 S3 . . 144.15(8) O10 Ca1 S3 . . 27.61(9) O11 Ca1 S3 . . 27.73(9) O3 Ca1 S3 . . 160.76(7) O12 Ca1 S1 . . 86.44(9) O7 Ca1 S1 . . 84.02(9) O3 Ca1 S1 4_556 . 93.39(8) O4 Ca1 S1 4_546 . 92.47(7) O4 Ca1 S1 . . 27.46(7) O10 Ca1 S1 . . 156.30(9) O11 Ca1 S1 . . 147.58(10) O3 Ca1 S1 . . 27.61(7) S3 Ca1 S1 . . 171.28(5) O12 Ca1 Ca4 . 3_556 37.99(8) O7 Ca1 Ca4 . 3_556 153.28(10) O3 Ca1 Ca4 4_556 3_556 67.64(10) O4 Ca1 Ca4 4_546 3_556 94.04(8) O4 Ca1 Ca4 . 3_556 115.89(9) O10 Ca1 Ca4 . 3_556 34.04(8) O11 Ca1 Ca4 . 3_556 87.20(9) O3 Ca1 Ca4 . 3_556 119.20(8) S3 Ca1 Ca4 . 3_556 59.73(4) S1 Ca1 Ca4 . 3_556 122.46(4) O12 Ca1 Ca3 . 3_545 147.41(10) O7 Ca1 Ca3 . 3_545 36.16(8) O3 Ca1 Ca3 4_556 3_545 115.26(8) O4 Ca1 Ca3 4_546 3_545 76.84(8) O4 Ca1 Ca3 . 3_545 122.37(8) O10 Ca1 Ca3 . 3_545 83.12(8) O11 Ca1 Ca3 . 3_545 36.22(8) O3 Ca1 Ca3 . 3_545 112.28(9) S3 Ca1 Ca3 . 3_545 59.68(4) S1 Ca1 Ca3 . 3_545 120.02(4) Ca4 Ca1 Ca3 3_556 3_545 117.13(3) O14 Ca2 O5 . 2 69.27(14) O14 Ca2 O8 . 1_454 106.17(16) O5 Ca2 O8 2 1_454 76.47(11) O14 Ca2 O9 . 4_546 141.24(14) O5 Ca2 O9 2 4_546 73.46(12) O8 Ca2 O9 1_454 4_546 74.38(10) O14 Ca2 O8 . 4_556 71.99(12) O5 Ca2 O8 2 4_556 141.22(10) O8 Ca2 O8 1_454 4_556 113.30(9) O9 Ca2 O8 4_546 4_556 144.75(13) O14 Ca2 O6 . 2_556 142.18(14) O5 Ca2 O6 2 2_556 146.91(17) O8 Ca2 O6 1_454 2_556 82.34(12) O9 Ca2 O6 4_546 2_556 76.54(12) O8 Ca2 O6 4_556 2_556 70.88(13) O14 Ca2 O1 . . 108.46(16) O5 Ca2 O1 2 . 116.07(13) O8 Ca2 O1 1_454 . 145.37(9) O9 Ca2 O1 4_546 . 78.68(10) O8 Ca2 O1 4_556 . 78.07(11) O6 Ca2 O1 2_556 . 70.42(10) O14 Ca2 O2 . . 76.36(15) O5 Ca2 O2 2 . 65.53(11) O8 Ca2 O2 1_454 . 138.38(12) O9 Ca2 O2 4_546 . 78.95(11) O8 Ca2 O2 4_556 . 106.99(11) O6 Ca2 O2 2_556 . 121.64(13) O1 Ca2 O2 . . 53.16(11) O14 Ca2 O9 . 1_454 73.72(14) O5 Ca2 O9 2 1_454 100.99(11) O8 Ca2 O9 1_454 1_454 51.51(8) O9 Ca2 O9 4_546 1_454 124.64(9) O8 Ca2 O9 4_556 1_454 65.78(10) O6 Ca2 O9 2_556 1_454 84.76(10) O1 Ca2 O9 . 1_454 141.37(12) O2 Ca2 O9 . 1_454 149.98(9) O14 Ca2 S1 . . 94.05(13) O5 Ca2 S1 2 . 90.77(10) O8 Ca2 S1 1_454 . 149.98(8) O9 Ca2 S1 4_546 . 75.96(8) O8 Ca2 S1 4_556 . 93.76(9) O6 Ca2 S1 2_556 . 95.27(8) O1 Ca2 S1 . . 26.19(9) O2 Ca2 S1 . . 27.05(9) O9 Ca2 S1 1_454 . 158.41(7) O14 Ca2 S3 . 1_454 90.11(13) O5 Ca2 S3 2 1_454 88.08(10) O8 Ca2 S3 1_454 1_454 25.16(8) O9 Ca2 S3 4_546 1_454 99.03(8) O8 Ca2 S3 4_556 1_454 90.20(8) O6 Ca2 S3 2_556 1_454 83.10(8) O1 Ca2 S3 . 1_454 153.28(9) O2 Ca2 S3 . 1_454 153.13(9) O9 Ca2 S3 1_454 1_454 26.36(7) S1 Ca2 S3 . 1_454 174.98(6) O14 Ca2 Ca4 . . 75.04(10) O5 Ca2 Ca4 2 . 32.94(9) O8 Ca2 Ca4 1_454 . 105.74(9) O9 Ca2 Ca4 4_546 . 67.91(8) O8 Ca2 Ca4 4_556 . 134.23(7) O6 Ca2 Ca4 2_556 . 139.23(10) O1 Ca2 Ca4 . . 83.32(8) O2 Ca2 Ca4 . . 33.45(8) O9 Ca2 Ca4 1_454 . 131.92(7) S1 Ca2 Ca4 . . 57.83(4) S3 Ca2 Ca4 1_454 . 120.86(4) O13 Ca3 O1 . 2_556 70.93(8) O13 Ca3 O1 . . 70.93(8) O1 Ca3 O1 2_556 . 141.86(16) O13 Ca3 O11 . 3_455 141.26(10) O1 Ca3 O11 2_556 3_455 70.86(11) O1 Ca3 O11 . 3_455 146.89(14) O13 Ca3 O11 . 4_556 141.26(10) O1 Ca3 O11 2_556 4_556 146.89(14) O1 Ca3 O11 . 4_556 70.86(11) O11 Ca3 O11 3_455 4_556 77.5(2) O13 Ca3 O7 . 3_455 109.26(9) O1 Ca3 O7 2_556 3_455 75.83(11) O1 Ca3 O7 . 3_455 117.41(12) O11 Ca3 O7 3_455 3_455 66.75(10) O11 Ca3 O7 4_556 3_455 83.12(13) O13 Ca3 O7 . 4_556 109.26(9) O1 Ca3 O7 2_556 4_556 117.41(12) O1 Ca3 O7 . 4_556 75.83(11) O11 Ca3 O7 3_455 4_556 83.12(13) O11 Ca3 O7 4_556 4_556 66.75(10) O7 Ca3 O7 3_455 4_556 141.48(19) O13 Ca3 O6 . 2_556 71.69(11) O1 Ca3 O6 2_556 2_556 99.57(12) O1 Ca3 O6 . 2_556 68.19(11) O11 Ca3 O6 3_455 2_556 121.14(12) O11 Ca3 O6 4_556 2_556 88.45(11) O7 Ca3 O6 3_455 2_556 54.85(11) O7 Ca3 O6 4_556 2_556 141.53(10) O13 Ca3 O6 . . 71.69(10) O1 Ca3 O6 2_556 . 68.19(11) O1 Ca3 O6 . . 99.57(12) O11 Ca3 O6 3_455 . 88.45(11) O11 Ca3 O6 4_556 . 121.14(12) O7 Ca3 O6 3_455 . 141.53(10) O7 Ca3 O6 4_556 . 54.85(11) O6 Ca3 O6 2_556 . 143.4(2) O13 Ca3 S2 . 3_455 89.74(4) O1 Ca3 S2 2_556 3_455 86.00(8) O1 Ca3 S2 . 3_455 93.82(8) O11 Ca3 S2 3_455 3_455 93.76(8) O11 Ca3 S2 4_556 3_455 86.66(7) O7 Ca3 S2 3_455 3_455 27.08(9) O7 Ca3 S2 4_556 3_455 153.30(9) O6 Ca3 S2 2_556 3_455 27.84(8) O6 Ca3 S2 . 3_455 151.81(8) O13 Ca3 S2 . 4_556 89.74(4) O1 Ca3 S2 2_556 4_556 93.82(8) O1 Ca3 S2 . 4_556 86.00(8) O11 Ca3 S2 3_455 4_556 86.66(7) O11 Ca3 S2 4_556 4_556 93.76(8) O7 Ca3 S2 3_455 4_556 153.30(9) O7 Ca3 S2 4_556 4_556 27.08(9) O6 Ca3 S2 2_556 4_556 151.81(8) O6 Ca3 S2 . 4_556 27.84(8) S2 Ca3 S2 3_455 4_556 179.47(7) O13 Ca3 Ca1 . 4_556 119.67(2) O1 Ca3 Ca1 2_556 4_556 149.03(8) O1 Ca3 Ca1 . 4_556 57.72(8) O11 Ca3 Ca1 3_455 4_556 91.06(10) O11 Ca3 Ca1 4_556 4_556 37.75(8) O7 Ca3 Ca1 3_455 4_556 120.77(10) O7 Ca3 Ca1 4_556 4_556 33.05(8) O6 Ca3 Ca1 2_556 4_556 111.36(9) O6 Ca3 Ca1 . 4_556 86.95(8) S2 Ca3 Ca1 3_455 4_556 121.05(3) S2 Ca3 Ca1 4_556 4_556 59.25(3) O2 Ca4 O2 . 2 81.3(2) O2 Ca4 O10 . 4_546 79.47(11) O2 Ca4 O10 2 4_546 155.56(14) O2 Ca4 O10 . 3_444 155.56(14) O2 Ca4 O10 2 3_444 79.47(11) O10 Ca4 O10 4_546 3_444 122.69(16) O2 Ca4 O5 . 2 70.80(11) O2 Ca4 O5 2 2 79.52(13) O10 Ca4 O5 4_546 2 80.00(11) O10 Ca4 O5 3_444 2 119.77(12) O2 Ca4 O5 . . 79.52(13) O2 Ca4 O5 2 . 70.80(11) O10 Ca4 O5 4_546 . 119.77(12) O10 Ca4 O5 3_444 . 80.00(11) O5 Ca4 O5 2 . 140.65(18) O2 Ca4 O12 . 3_444 126.39(12) O2 Ca4 O12 2 3_444 84.95(11) O10 Ca4 O12 4_546 3_444 94.43(12) O10 Ca4 O12 3_444 3_444 66.64(11) O5 Ca4 O12 2 3_444 55.77(12) O5 Ca4 O12 . 3_444 141.87(11) O2 Ca4 O12 . 4_546 84.95(11) O2 Ca4 O12 2 4_546 126.39(12) O10 Ca4 O12 4_546 4_546 66.64(11) O10 Ca4 O12 3_444 4_546 94.43(12) O5 Ca4 O12 2 4_546 141.87(11) O5 Ca4 O12 . 4_546 55.77(12) O12 Ca4 O12 3_444 4_546 141.1(2) O2 Ca4 S2 . 2 97.89(8) O2 Ca4 S2 2 2 81.82(8) O10 Ca4 S2 4_546 2 86.01(8) O10 Ca4 S2 3_444 2 94.17(8) O5 Ca4 S2 2 2 27.14(9) O5 Ca4 S2 . 2 152.59(9) O12 Ca4 S2 3_444 2 28.65(8) O12 Ca4 S2 4_546 2 151.61(9) O2 Ca4 S2 . . 81.82(8) O2 Ca4 S2 2 . 97.89(8) O10 Ca4 S2 4_546 . 94.17(8) O10 Ca4 S2 3_444 . 86.01(8) O5 Ca4 S2 2 . 152.59(9) O5 Ca4 S2 . . 27.14(9) O12 Ca4 S2 3_444 . 151.61(9) O12 Ca4 S2 4_546 . 28.65(8) S2 Ca4 S2 2 . 179.62(7) O2 Ca4 Ca1 . 3_444 146.92(10) O2 Ca4 Ca1 2 3_444 72.27(10) O10 Ca4 Ca1 4_546 3_444 118.85(9) O10 Ca4 Ca1 3_444 3_444 34.95(8) O5 Ca4 Ca1 2 3_444 84.86(8) O5 Ca4 Ca1 . 3_444 109.05(9) O12 Ca4 Ca1 3_444 3_444 33.58(8) O12 Ca4 Ca1 4_546 3_444 126.80(11) S2 Ca4 Ca1 2 3_444 59.49(3) S2 Ca4 Ca1 . 3_444 120.66(3) O2 Ca4 Ca1 . 4_546 72.27(10) O2 Ca4 Ca1 2 4_546 146.92(10) O10 Ca4 Ca1 4_546 4_546 34.95(8) O10 Ca4 Ca1 3_444 4_546 118.85(9) O5 Ca4 Ca1 2 4_546 109.05(9) O5 Ca4 Ca1 . 4_546 84.86(8) O12 Ca4 Ca1 3_444 4_546 126.80(11) O12 Ca4 Ca1 4_546 4_546 33.58(8) S2 Ca4 Ca1 2 4_546 120.66(3) S2 Ca4 Ca1 . 4_546 59.49(3) Ca1 Ca4 Ca1 3_444 4_546 138.84(5) O1 S1 O2 . . 108.49(19) O1 S1 O3 . . 111.41(18) O2 S1 O3 . . 112.0(3) O1 S1 O4 . . 109.9(2) O2 S1 O4 . . 109.19(19) O3 S1 O4 . . 105.84(16) O1 S1 Ca1 . . 128.33(17) O2 S1 Ca1 . . 122.85(16) O3 S1 Ca1 . . 55.84(12) O4 S1 Ca1 . . 50.09(10) O1 S1 Ca2 . . 49.46(15) O2 S1 Ca2 . . 59.25(14) O3 S1 Ca2 . . 124.90(14) O4 S1 Ca2 . . 128.96(13) Ca1 S1 Ca2 . . 177.68(7) O5 S2 O7 . . 110.5(3) O5 S2 O6 . 4_546 111.48(18) O7 S2 O6 . 4_546 106.99(17) O5 S2 O12 . 4_546 105.81(18) O7 S2 O12 . 4_546 110.57(18) O6 S2 O12 4_546 4_546 111.6(4) O5 S2 Ca4 . . 49.56(14) O7 S2 Ca4 . . 127.19(15) O6 S2 Ca4 4_546 . 125.67(13) O12 S2 Ca4 4_546 . 56.29(13) O5 S2 Ca3 . 3_545 130.77(16) O7 S2 Ca3 . 3_545 52.38(14) O6 S2 Ca3 4_546 3_545 54.79(13) O12 S2 Ca3 4_546 3_545 123.37(13) Ca4 S2 Ca3 . 3_545 179.43(2) O9 S3 O11 . . 109.22(18) O9 S3 O10 . . 112.6(2) O11 S3 O10 . . 107.2(2) O9 S3 O8 . . 107.0(2) O11 S3 O8 . . 111.4(3) O10 S3 O8 . . 109.57(15) O9 S3 Ca1 . . 121.09(14) O11 S3 Ca1 . . 55.91(14) O10 S3 Ca1 . . 51.71(14) O8 S3 Ca1 . . 131.92(16) O9 S3 Ca2 . 1_656 63.06(13) O11 S3 Ca2 . 1_656 124.60(16) O10 S3 Ca2 . 1_656 126.94(16) O8 S3 Ca2 . 1_656 43.90(13) Ca1 S3 Ca2 . 1_656 175.77(6) S1 O1 Ca3 . . 143.4(2) S1 O1 Ca2 . . 104.4(2) Ca3 O1 Ca2 . . 111.67(13) S1 O2 Ca4 . . 141.6(2) S1 O2 Ca2 . . 93.69(18) Ca4 O2 Ca2 . . 106.93(12) S1 O3 Ca1 . 4_546 144.2(2) S1 O3 Ca1 . . 96.55(15) Ca1 O3 Ca1 4_546 . 107.37(11) S1 O4 Ca1 . 4_556 124.97(16) S1 O4 Ca1 . . 102.46(14) Ca1 O4 Ca1 4_556 . 111.99(11) S2 O5 Ca2 . 2 140.9(2) S2 O5 Ca4 . . 103.31(19) Ca2 O5 Ca4 2 . 114.95(14) S2 O6 Ca2 4_556 2_556 136.6(2) S2 O6 Ca3 4_556 . 97.37(17) Ca2 O6 Ca3 2_556 . 107.34(12) S2 O7 Ca1 . . 143.6(2) S2 O7 Ca3 . 3_545 100.54(18) Ca1 O7 Ca3 . 3_545 110.79(14) S3 O8 Ca2 . 1_656 110.94(17) S3 O8 Ca2 . 4_546 132.37(18) Ca2 O8 Ca2 1_656 4_546 116.67(12) S3 O9 Ca2 . 4_556 145.9(2) S3 O9 Ca2 . 1_656 90.58(15) Ca2 O9 Ca2 4_556 1_656 101.83(10) S3 O10 Ca4 . 3_556 138.4(2) S3 O10 Ca1 . . 100.67(19) Ca4 O10 Ca1 3_556 . 111.01(13) S3 O11 Ca3 . 3_545 134.1(2) S3 O11 Ca1 . . 96.36(19) Ca3 O11 Ca1 3_545 . 106.03(12) S2 O12 Ca1 4_556 . 140.2(2) S2 O12 Ca4 4_556 3_556 95.06(17) Ca1 O12 Ca4 . 3_556 108.43(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ca1 O12 . 2.362(4) Ca1 O7 . 2.375(4) Ca1 O3 4_556 2.449(3) Ca1 O4 4_546 2.458(3) Ca1 O4 . 2.480(3) Ca1 O10 . 2.486(4) Ca1 O11 . 2.594(3) Ca1 O3 . 2.630(3) Ca1 S3 . 3.1125(14) Ca1 S1 . 3.1571(14) Ca1 Ca4 3_556 4.0514(19) Ca1 Ca3 3_545 4.072(2) Ca2 O14 . 2.336(3) Ca2 O5 2 2.406(4) Ca2 O8 1_454 2.417(3) Ca2 O9 4_546 2.450(3) Ca2 O8 4_556 2.475(3) Ca2 O6 2_556 2.486(4) Ca2 O1 . 2.492(4) Ca2 O2 . 2.736(3) Ca2 O9 1_454 2.903(3) Ca2 S1 . 3.1770(14) Ca2 S3 1_454 3.2558(15) Ca2 Ca4 . 4.104(2) Ca3 O13 . 2.392(5) Ca3 O1 2_556 2.488(3) Ca3 O1 . 2.488(3) Ca3 O11 3_455 2.503(4) Ca3 O11 4_556 2.503(4) Ca3 O7 3_455 2.570(3) Ca3 O7 4_556 2.570(3) Ca3 O6 2_556 2.628(3) Ca3 O6 . 2.628(3) Ca3 S2 3_455 3.1897(7) Ca3 S2 4_556 3.1897(7) Ca3 Ca1 4_556 4.072(2) Ca4 O2 . 2.365(4) Ca4 O2 2 2.365(4) Ca4 O10 4_546 2.429(4) Ca4 O10 3_444 2.429(4) Ca4 O5 2 2.462(3) Ca4 O5 . 2.462(3) Ca4 O12 3_444 2.629(3) Ca4 O12 4_546 2.629(3) Ca4 S2 2 3.1477(7) Ca4 S2 . 3.1477(7) Ca4 Ca1 3_444 4.0514(19) Ca4 Ca1 4_546 4.0514(19) S1 O1 . 1.447(4) S1 O2 . 1.448(4) S1 O3 . 1.473(3) S1 O4 . 1.491(3) S2 O5 . 1.475(4) S2 O7 . 1.477(4) S2 O6 4_546 1.502(4) S2 O12 4_546 1.515(4) S2 Ca3 3_545 3.1897(7) S3 O9 . 1.446(4) S3 O11 . 1.457(4) S3 O10 . 1.468(4) S3 O8 . 1.482(3) S3 Ca2 1_656 3.2558(15) O3 Ca1 4_546 2.449(3) O4 Ca1 4_556 2.458(3) O5 Ca2 2 2.406(4) O6 S2 4_556 1.502(4) O6 Ca2 2_556 2.486(4) O7 Ca3 3_545 2.570(3) O8 Ca2 1_656 2.417(3) O8 Ca2 4_546 2.475(3) O9 Ca2 4_556 2.450(3) O9 Ca2 1_656 2.903(3) O10 Ca4 3_556 2.429(4) O11 Ca3 3_545 2.503(4) O12 S2 4_556 1.515(4) O12 Ca4 3_556 2.629(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0019833