#------------------------------------------------------------------------------ #$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/29/8102980.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8102980 loop_ _publ_author_name 'Mimoza Gjikaj' _publ_section_title ; Crystal structure of sodium strontium monothiophosphate nonahydrate, NaSr[PO3S] · 9H2O ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 1 _journal_volume 223 _journal_year 2008 _chemical_formula_moiety 'SrNa[PO~3~S] (H~2~O)~9' _chemical_formula_structural 'NaSr[PO3S] · 9H2O' _chemical_formula_sum 'H18 Na O12 P S Sr' _chemical_formula_weight 383.78 _chemical_name_systematic 'sodium strontium monothiophosphate nonahydrate' _space_group_IT_number 198 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _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 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.9171(11) _cell_length_b 10.9171(11) _cell_length_c 10.9171(11) _cell_measurement_reflns_used 23153 _cell_measurement_temperature 223(2) _cell_measurement_theta_max 26.36 _cell_measurement_theta_min 0.998 _cell_volume 1301.1(2) _computing_cell_refinement 'IPDS package Stoe, Darmstadt, 1997' _computing_data_collection 'IPDS package Stoe, Darmstadt, 1997' _computing_data_reduction 'IPDS package Stoe, Darmstadt, 1997' _computing_molecular_graphics 'DIAMOND (Brandenburger, 2004)[14]' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997) [12]' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997) [13]' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990) [12]' _diffrn_ambient_temperature 223(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Stoe IPDS II' _diffrn_measurement_method ; rotation method at \f = 0\%, 180\", \D\w = 2\% 150 frames, dedector distance 75 mm ; _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 0.0864 _diffrn_reflns_av_sigmaI/netI 0.0241 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 16187 _diffrn_reflns_theta_full 26.36 _diffrn_reflns_theta_max 26.36 _diffrn_reflns_theta_min 2.64 _exptl_absorpt_coefficient_mu 4.507 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.959 _exptl_crystal_density_meas ? _exptl_crystal_description cube-shaped _exptl_crystal_F_000 776 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.26 _refine_diff_density_max 0.699 _refine_diff_density_min -0.404 _refine_diff_density_rms 0.099 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.021(18) _refine_ls_extinction_coef 0.0029(13) _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 1.118 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 67 _refine_ls_number_reflns 907 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.118 _refine_ls_R_factor_all 0.0435 _refine_ls_R_factor_gt 0.0413 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+3.3731P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0856 _refine_ls_wR_factor_ref 0.0865 _reflns_number_gt 868 _reflns_number_total 907 _reflns_threshold_expression >2sigma(I) _cod_data_source_file 409936.cff _cod_data_source_block SrNa[PO~3~S]·9(H~2~O) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'P21 3' _cod_database_code 8102980 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' '-y+1/2, -z, x+1/2' 'z+1/2, -x+1/2, -y' '-y, z+1/2, -x+1/2' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 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_Wyckoff_symbol _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr 0.18968(4) 0.81032(4) 0.31032(4) 0.0188(2) Uani 1 4 a d S . . S S 0.08212(14) 0.58212(14) -0.08212(14) 0.0348(6) Uani 1 4 a d S . . P P 0.18974(12) 0.68974(12) -0.18974(12) 0.0226(4) Uani 1 4 a d S . . Na Na 0.0660(2) 1.0660(2) 0.0660(2) 0.0310(9) Uani 1 4 a d S . . O1 O 0.1474(4) 0.6047(4) 0.1993(5) 0.0351(10) Uani 1 12 b d . . . O2 O 0.2874(4) 1.1104(4) 0.0375(4) 0.0274(9) Uani 1 12 b d . . . O3 O 0.1523(4) 0.6087(5) 0.4665(5) 0.0340(11) Uani 1 12 b d . . . O4 O 0.1905(5) 0.3772(4) 0.2843(4) 0.0416(11) Uani 1 12 b d . . . H1A H 0.178(9) 0.547(8) 0.230(8) 0.06(3) Uiso 1 12 b d . . . H1B H 0.170(8) 0.599(7) 0.120(8) 0.050 Uiso 1 12 b d . . . H2A H 0.3070 1.1753 0.0807 0.07(3) Uiso 1 12 b d . . . H2B H 0.2989 1.0302 0.0608 0.24(10) Uiso 1 12 b d . . . H3A H 0.194(10) 0.551(10) 0.453(10) 0.10(4) Uiso 1 12 b d . . . H3B H 0.156(6) 0.622(7) 0.551(8) 0.04(2) Uiso 1 12 b d . . . 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 Sr 0.0188(2) 0.0188(2) 0.0188(2) -0.0011(2) 0.0011(2) 0.0011(2) S 0.0348(6) 0.0348(6) 0.0348(6) 0.0063(6) 0.0063(6) -0.0063(6) P 0.0226(4) 0.0226(4) 0.0226(4) -0.0036(7) -0.0036(7) 0.0036(7) Na 0.0310(9) 0.0310(9) 0.0310(9) -0.0005(10) -0.0005(10) -0.0005(10) O1 0.048(3) 0.026(2) 0.031(2) 0.000(2) 0.000(2) 0.0023(18) O2 0.031(2) 0.027(2) 0.0233(19) -0.0006(16) 0.0009(16) -0.0010(17) O3 0.033(3) 0.040(3) 0.029(2) 0.003(2) 0.0011(18) 0.002(2) O4 0.035(2) 0.034(2) 0.055(3) 0.004(2) -0.012(2) 0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sr Sr -1.5307 3.2498 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Sr O1 80.35(16) . 7_564 ? O1 Sr O1 80.35(16) . 6_655 ? O1 Sr O1 80.35(16) 7_564 6_655 ? O1 Sr O2 137.75(14) . 12_575 ? O1 Sr O2 135.34(14) 7_564 12_575 ? O1 Sr O2 84.50(13) 6_655 12_575 ? O1 Sr O2 135.34(14) . 3_465 ? O1 Sr O2 84.50(13) 7_564 3_465 ? O1 Sr O2 137.75(14) 6_655 3_465 ? O2 Sr O2 79.15(14) 12_575 3_465 ? O1 Sr O2 84.50(13) . 8_556 ? O1 Sr O2 137.75(14) 7_564 8_556 ? O1 Sr O2 135.34(14) 6_655 8_556 ? O2 Sr O2 79.15(14) 12_575 8_556 ? O2 Sr O2 79.15(14) 3_465 8_556 ? O1 Sr O3 137.02(15) . 6_655 ? O1 Sr O3 69.63(15) 7_564 6_655 ? O1 Sr O3 65.18(16) 6_655 6_655 ? O2 Sr O3 65.86(13) 12_575 6_655 ? O2 Sr O3 72.58(14) 3_465 6_655 ? O2 Sr O3 138.16(14) 8_556 6_655 ? O1 Sr O3 69.63(15) . 7_564 ? O1 Sr O3 65.18(16) 7_564 7_564 ? O1 Sr O3 137.02(15) 6_655 7_564 ? O2 Sr O3 138.16(14) 12_575 7_564 ? O2 Sr O3 65.86(13) 3_465 7_564 ? O2 Sr O3 72.58(14) 8_556 7_564 ? O3 Sr O3 119.968(7) 6_655 7_564 ? O1 Sr O3 65.18(16) . . ? O1 Sr O3 137.02(15) 7_564 . ? O1 Sr O3 69.63(15) 6_655 . ? O2 Sr O3 72.58(14) 12_575 . ? O2 Sr O3 138.16(14) 3_465 . ? O2 Sr O3 65.86(13) 8_556 . ? O3 Sr O3 119.968(7) 6_655 . ? O3 Sr O3 119.968(7) 7_564 . ? O1 Sr Na 136.13(11) . 4_665 ? O1 Sr Na 103.15(13) 7_564 4_665 ? O1 Sr Na 57.88(11) 6_655 4_665 ? O2 Sr Na 35.75(10) 12_575 4_665 ? O2 Sr Na 88.18(9) 3_465 4_665 ? O2 Sr Na 114.85(10) 8_556 4_665 ? O3 Sr Na 36.01(11) 6_655 4_665 ? O3 Sr Na 151.79(10) 7_564 4_665 ? O3 Sr Na 86.50(11) . 4_665 ? O1 Sr Na 57.88(11) . 6_655 ? O1 Sr Na 136.13(11) 7_564 6_655 ? O1 Sr Na 103.15(13) 6_655 6_655 ? O2 Sr Na 88.18(9) 12_575 6_655 ? O2 Sr Na 114.85(10) 3_465 6_655 ? O2 Sr Na 35.75(10) 8_556 6_655 ? O3 Sr Na 151.79(10) 6_655 6_655 ? O3 Sr Na 86.50(11) 7_564 6_655 ? O3 Sr Na 36.01(11) . 6_655 ? Na Sr Na 115.785(17) 4_665 6_655 ? O1 Sr Na 103.15(13) . . ? O1 Sr Na 57.88(11) 7_564 . ? O1 Sr Na 136.13(11) 6_655 . ? O2 Sr Na 114.85(10) 12_575 . ? O2 Sr Na 35.75(10) 3_465 . ? O2 Sr Na 88.18(9) 8_556 . ? O3 Sr Na 86.50(11) 6_655 . ? O3 Sr Na 36.01(11) 7_564 . ? O3 Sr Na 151.79(11) . . ? Na Sr Na 115.785(17) 4_665 . ? Na Sr Na 115.785(17) 6_655 . ? O4 P O4 109.93(18) 7_564 4_564 ? O4 P O4 109.93(18) 7_564 12_564 ? O4 P O4 109.93(18) 4_564 12_564 ? O4 P S 109.01(19) 7_564 . ? O4 P S 109.01(19) 4_564 . ? O4 P S 109.01(19) 12_564 . ? O3 Na O3 94.07(19) 9_465 7_564 ? O3 Na O3 94.07(19) 9_465 11 ? O3 Na O3 94.07(19) 7_564 11 ? O3 Na O2 152.81(16) 9_465 3_465 ? O3 Na O2 73.86(15) 7_564 3_465 ? O3 Na O2 110.73(16) 11 3_465 ? O3 Na O2 110.73(16) 9_465 2_564 ? O3 Na O2 152.81(16) 7_564 2_564 ? O3 Na O2 73.86(15) 11 2_564 ? O2 Na O2 87.51(17) 3_465 2_564 ? O3 Na O2 73.86(15) 9_465 . ? O3 Na O2 110.73(16) 7_564 . ? O3 Na O2 152.81(16) 11 . ? O2 Na O2 87.51(17) 3_465 . ? O2 Na O2 87.51(17) 2_564 . ? O3 Na Sr 42.38(11) 9_465 2_564 ? O3 Na Sr 122.99(13) 7_564 2_564 ? O3 Na Sr 118.15(13) 11 2_564 ? O2 Na Sr 125.32(15) 3_465 2_564 ? O2 Na Sr 83.90(11) 2_564 2_564 ? O2 Na Sr 38.36(9) . 2_564 ? O3 Na Sr 122.99(13) 9_465 3_465 ? O3 Na Sr 118.15(13) 7_564 3_465 ? O3 Na Sr 42.38(11) 11 3_465 ? O2 Na Sr 83.90(11) 3_465 3_465 ? O2 Na Sr 38.36(9) 2_564 3_465 ? O2 Na Sr 125.32(14) . 3_465 ? Sr Na Sr 117.07(3) 2_564 3_465 ? O3 Na Sr 118.15(13) 9_465 . ? O3 Na Sr 42.38(11) 7_564 . ? O3 Na Sr 122.99(13) 11 . ? O2 Na Sr 38.36(9) 3_465 . ? O2 Na Sr 125.32(14) 2_564 . ? O2 Na Sr 83.90(11) . . ? Sr Na Sr 117.07(3) 2_564 . ? Sr Na Sr 117.07(3) 3_465 . ? Na O2 Sr 105.89(15) . 2_564 ? Na O3 Sr 101.61(18) 6_655 . ? 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 Sr O1 2.592(4) . ? Sr O1 2.592(4) 7_564 ? Sr O1 2.592(4) 6_655 ? Sr O2 2.639(4) 12_575 ? Sr O2 2.639(4) 3_465 ? Sr O2 2.639(4) 8_556 ? Sr O3 2.814(5) 6_655 ? Sr O3 2.814(5) 7_564 ? Sr O3 2.814(5) . ? Sr Na 4.0900(8) 4_665 ? Sr Na 4.0900(8) 6_655 ? Sr Na 4.0900(8) . ? S P 2.035(4) . ? P O4 1.524(5) 7_564 ? P O4 1.524(5) 4_564 ? P O4 1.524(5) 12_564 ? Na O3 2.455(5) 9_465 ? Na O3 2.455(5) 7_564 ? Na O3 2.455(5) 11 ? Na O2 2.485(5) 3_465 ? Na O2 2.485(5) 2_564 ? Na O2 2.485(5) . ? Na Sr 4.0900(8) 2_564 ? Na Sr 4.0900(8) 3_465 ? O2 Sr 2.639(4) 2_564 ? O3 Na 2.455(5) 6_655 ? O4 P 1.524(5) 5_556 ?