# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Wen-Dan Cheng' _publ_contact_author_email CWD@FJIRSM.AC.CN _publ_section_title ; Syntheses, crystal and electronic structures of compounds AM(PO4)2 (A = Sr, M = Ti, Sn; A = Ba, M = Sn) ; loop_ _publ_author_name 'Wen-Dan Cheng' 'Zhi Xie' 'Song-Ling Yang' 'Hao Zhang' 'Wei-Long Zhang' ; Dan Zhao ; # Attachment 'CIF_BaSnP2O8.txt' data_BaSnP2O8 _database_code_depnum_ccdc_archive 'CCDC 713357' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Barium Tin Diphosphate ; _chemical_name_common 'Barium Tin Diphosphate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba O8 P2 Sn' _chemical_formula_weight 445.97 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 8.214(2) _cell_length_b 5.2456(13) _cell_length_c 7.8938(19) _cell_angle_alpha 90.00 _cell_angle_beta 94.561(4) _cell_angle_gamma 90.00 _cell_volume 339.04(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 482 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 25.02 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.100 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.369 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 400 _exptl_absorpt_coefficient_mu 9.934 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.439011 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 940 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0262 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 25.72 _reflns_number_total 360 _reflns_number_gt 346 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0510P)^2^+1.2734P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.221(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 360 _refine_ls_number_parameters 37 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0253 _refine_ls_R_factor_gt 0.0244 _refine_ls_wR_factor_ref 0.0712 _refine_ls_wR_factor_gt 0.0698 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.000 _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 Ba1 Ba 0.0000 1.0000 0.0000 0.0114(4) Uani 1 4 d S . . Sn1 Sn 0.0000 1.0000 0.5000 0.0053(4) Uani 1 4 d S . . P1 P 0.12946(17) 0.5000 0.29232(17) 0.0077(5) Uani 1 2 d S . . O1 O 0.0210(3) 0.7400(5) 0.3112(3) 0.0108(8) Uani 1 1 d . . . O2 O 0.2602(4) 0.5000 0.4408(5) 0.0110(9) Uani 1 2 d S . . O3 O 0.1872(5) 0.5000 0.1162(5) 0.0145(10) Uani 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 Ba1 0.0125(5) 0.0158(5) 0.0057(5) 0.000 -0.0001(3) 0.000 Sn1 0.0054(5) 0.0061(5) 0.0039(5) 0.000 -0.0031(3) 0.000 P1 0.0075(8) 0.0080(8) 0.0074(7) 0.000 -0.0013(5) 0.000 O1 0.0115(14) 0.0123(16) 0.0072(16) -0.0019(12) -0.0069(11) 0.0040(11) O2 0.006(2) 0.0155(19) 0.0100(18) 0.000 -0.0063(17) 0.000 O3 0.014(2) 0.020(2) 0.0091(19) 0.000 0.0013(17) 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 Ba1 O3 2.796(4) 3_455 ? Ba1 O3 2.796(4) 7_565 ? Ba1 O1 2.803(3) 2 ? Ba1 O1 2.803(3) 6_575 ? Ba1 O1 2.803(3) . ? Ba1 O1 2.803(3) 5_575 ? Ba1 O3 3.140(2) 1_565 ? Ba1 O3 3.140(2) 5_565 ? Ba1 O3 3.140(2) . ? Ba1 O3 3.140(2) 5_575 ? Ba1 P1 3.5978(11) 1_565 ? Ba1 P1 3.5978(11) 5_565 ? Sn1 O2 1.988(4) 3_455 ? Sn1 O2 1.988(4) 7_566 ? Sn1 O1 2.038(3) . ? Sn1 O1 2.038(3) 5_576 ? Sn1 O1 2.038(3) 2_556 ? Sn1 O1 2.038(3) 6_575 ? Sn1 Ba1 3.9469(10) 1_556 ? P1 O3 1.504(4) . ? P1 O2 1.525(4) . ? P1 O1 1.556(3) 6_565 ? P1 O1 1.556(3) . ? P1 Ba1 3.5978(11) 1_545 ? O2 Sn1 1.988(4) 3_545 ? O3 Ba1 2.796(4) 3_545 ? O3 Ba1 3.140(2) 1_545 ? 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 O3 Ba1 O3 180.0 3_455 7_565 ? O3 Ba1 O1 107.06(9) 3_455 2 ? O3 Ba1 O1 72.94(9) 7_565 2 ? O3 Ba1 O1 72.94(9) 3_455 6_575 ? O3 Ba1 O1 107.06(9) 7_565 6_575 ? O1 Ba1 O1 180.00(5) 2 6_575 ? O3 Ba1 O1 72.94(9) 3_455 . ? O3 Ba1 O1 107.06(9) 7_565 . ? O1 Ba1 O1 121.77(11) 2 . ? O1 Ba1 O1 58.23(11) 6_575 . ? O3 Ba1 O1 107.06(9) 3_455 5_575 ? O3 Ba1 O1 72.94(9) 7_565 5_575 ? O1 Ba1 O1 58.23(11) 2 5_575 ? O1 Ba1 O1 121.77(11) 6_575 5_575 ? O1 Ba1 O1 180.00(11) . 5_575 ? O3 Ba1 O3 110.22(8) 3_455 1_565 ? O3 Ba1 O3 69.78(8) 7_565 1_565 ? O1 Ba1 O3 131.07(9) 2 1_565 ? O1 Ba1 O3 48.93(9) 6_575 1_565 ? O1 Ba1 O3 98.97(9) . 1_565 ? O1 Ba1 O3 81.03(9) 5_575 1_565 ? O3 Ba1 O3 69.78(8) 3_455 5_565 ? O3 Ba1 O3 110.22(8) 7_565 5_565 ? O1 Ba1 O3 48.93(9) 2 5_565 ? O1 Ba1 O3 131.07(9) 6_575 5_565 ? O1 Ba1 O3 81.03(9) . 5_565 ? O1 Ba1 O3 98.97(9) 5_575 5_565 ? O3 Ba1 O3 180.0 1_565 5_565 ? O3 Ba1 O3 110.22(8) 3_455 . ? O3 Ba1 O3 69.78(8) 7_565 . ? O1 Ba1 O3 81.03(9) 2 . ? O1 Ba1 O3 98.97(9) 6_575 . ? O1 Ba1 O3 48.93(9) . . ? O1 Ba1 O3 131.07(9) 5_575 . ? O3 Ba1 O3 113.28(13) 1_565 . ? O3 Ba1 O3 66.72(13) 5_565 . ? O3 Ba1 O3 69.78(8) 3_455 5_575 ? O3 Ba1 O3 110.22(8) 7_565 5_575 ? O1 Ba1 O3 98.97(9) 2 5_575 ? O1 Ba1 O3 81.03(9) 6_575 5_575 ? O1 Ba1 O3 131.07(9) . 5_575 ? O1 Ba1 O3 48.93(9) 5_575 5_575 ? O3 Ba1 O3 66.72(13) 1_565 5_575 ? O3 Ba1 O3 113.28(13) 5_565 5_575 ? O3 Ba1 O3 180.0 . 5_575 ? O3 Ba1 P1 91.26(6) 3_455 1_565 ? O3 Ba1 P1 88.74(6) 7_565 1_565 ? O1 Ba1 P1 155.68(5) 2 1_565 ? O1 Ba1 P1 24.32(5) 6_575 1_565 ? O1 Ba1 P1 78.36(6) . 1_565 ? O1 Ba1 P1 101.64(6) 5_575 1_565 ? O3 Ba1 P1 24.62(7) 1_565 1_565 ? O3 Ba1 P1 155.38(7) 5_565 1_565 ? O3 Ba1 P1 107.98(7) . 1_565 ? O3 Ba1 P1 72.02(7) 5_575 1_565 ? O3 Ba1 P1 88.74(6) 3_455 5_565 ? O3 Ba1 P1 91.26(6) 7_565 5_565 ? O1 Ba1 P1 24.32(5) 2 5_565 ? O1 Ba1 P1 155.68(5) 6_575 5_565 ? O1 Ba1 P1 101.64(6) . 5_565 ? O1 Ba1 P1 78.36(6) 5_575 5_565 ? O3 Ba1 P1 155.38(7) 1_565 5_565 ? O3 Ba1 P1 24.62(7) 5_565 5_565 ? O3 Ba1 P1 72.02(7) . 5_565 ? O3 Ba1 P1 107.98(7) 5_575 5_565 ? P1 Ba1 P1 180.0 1_565 5_565 ? O2 Sn1 O2 180.0 3_455 7_566 ? O2 Sn1 O1 88.17(11) 3_455 . ? O2 Sn1 O1 91.83(11) 7_566 . ? O2 Sn1 O1 91.83(11) 3_455 5_576 ? O2 Sn1 O1 88.17(11) 7_566 5_576 ? O1 Sn1 O1 180.000(1) . 5_576 ? O2 Sn1 O1 91.83(11) 3_455 2_556 ? O2 Sn1 O1 88.17(11) 7_566 2_556 ? O1 Sn1 O1 95.96(15) . 2_556 ? O1 Sn1 O1 84.04(15) 5_576 2_556 ? O2 Sn1 O1 88.17(11) 3_455 6_575 ? O2 Sn1 O1 91.83(11) 7_566 6_575 ? O1 Sn1 O1 84.04(15) . 6_575 ? O1 Sn1 O1 95.96(15) 5_576 6_575 ? O1 Sn1 O1 180.0 2_556 6_575 ? O2 Sn1 Ba1 98.98(11) 3_455 1_556 ? O2 Sn1 Ba1 81.02(11) 7_566 1_556 ? O1 Sn1 Ba1 137.57(8) . 1_556 ? O1 Sn1 Ba1 42.43(8) 5_576 1_556 ? O1 Sn1 Ba1 42.43(8) 2_556 1_556 ? O1 Sn1 Ba1 137.57(8) 6_575 1_556 ? O2 Sn1 Ba1 81.02(11) 3_455 . ? O2 Sn1 Ba1 98.98(11) 7_566 . ? O1 Sn1 Ba1 42.43(8) . . ? O1 Sn1 Ba1 137.57(8) 5_576 . ? O1 Sn1 Ba1 137.57(8) 2_556 . ? O1 Sn1 Ba1 42.43(8) 6_575 . ? Ba1 Sn1 Ba1 180.0 1_556 . ? O3 P1 O2 117.1(2) . . ? O3 P1 O1 108.28(15) . 6_565 ? O2 P1 O1 107.44(14) . 6_565 ? O3 P1 O1 108.28(15) . . ? O2 P1 O1 107.44(14) . . ? O1 P1 O1 108.0(2) 6_565 . ? O3 P1 Ba1 60.40(10) . 1_545 ? O2 P1 Ba1 130.31(5) . 1_545 ? O1 P1 Ba1 47.90(10) 6_565 1_545 ? O1 P1 Ba1 120.59(11) . 1_545 ? O3 P1 Ba1 60.40(10) . . ? O2 P1 Ba1 130.31(5) . . ? O1 P1 Ba1 120.59(11) 6_565 . ? O1 P1 Ba1 47.90(10) . . ? Ba1 P1 Ba1 93.60(4) 1_545 . ? P1 O1 Sn1 133.94(16) . . ? P1 O1 Ba1 107.78(13) . . ? Sn1 O1 Ba1 108.20(11) . . ? P1 O2 Sn1 143.5(2) . 3_545 ? P1 O3 Ba1 132.0(2) . 3_545 ? P1 O3 Ba1 94.98(12) . 1_545 ? Ba1 O3 Ba1 110.22(8) 3_545 1_545 ? P1 O3 Ba1 94.98(12) . . ? Ba1 O3 Ba1 110.22(8) 3_545 . ? Ba1 O3 Ba1 113.28(13) 1_545 . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.72 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.813 _refine_diff_density_min -1.594 _refine_diff_density_rms 0.252 # Attachment 'CIF_SrSnP2O8.txt' data_SrSnP2O8 _database_code_depnum_ccdc_archive 'CCDC 713358' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Strontium Tin Diphosphate ; _chemical_name_common 'Strontium Tin Diphosphate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'O8 P2 Sn Sr' _chemical_formula_weight 396.25 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' P P 0.1023 0.0942 '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' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.674(14) _cell_length_b 5.223(4) _cell_length_c 8.099(6) _cell_angle_alpha 90.00 _cell_angle_beta 115.821(11) _cell_angle_gamma 90.00 _cell_volume 634.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 978 _cell_measurement_theta_min 2.7157 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.1700 _exptl_crystal_size_mid 0.1400 _exptl_crystal_size_min 0.0800 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.146 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 728 _exptl_absorpt_coefficient_mu 12.847 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6602 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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_type 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 2272 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0214 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 27.44 _reflns_number_total 728 _reflns_number_gt 719 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0030(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 728 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0160 _refine_ls_R_factor_gt 0.0157 _refine_ls_wR_factor_ref 0.0411 _refine_ls_wR_factor_gt 0.0410 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _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 Sr1 Sr 0.5000 0.30812(8) 0.2500 0.00885(12) Uani 1 2 d S . . Sn1 Sn 0.2500 0.2500 0.0000 0.00423(11) Uani 1 2 d S . . P1 P 0.35839(4) 0.76022(11) 0.24157(8) 0.00413(16) Uani 1 1 d . . . O1 O 0.34213(10) 0.5367(4) 0.1035(2) 0.0079(4) Uani 1 1 d . . . O2 O 0.35673(10) 0.0167(4) 0.1418(2) 0.0078(3) Uani 1 1 d . . . O3 O 0.44899(12) 0.7242(3) 0.3982(2) 0.0106(4) Uani 1 1 d . . . O4 O 0.27942(12) 0.7676(3) 0.2879(2) 0.0081(4) Uani 1 1 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 Sr1 0.00493(17) 0.0125(2) 0.00736(18) 0.000 0.00107(13) 0.000 Sn1 0.00419(14) 0.00490(16) 0.00439(15) -0.00015(7) 0.00260(10) -0.00013(7) P1 0.0044(3) 0.0043(3) 0.0039(3) 0.00027(19) 0.0021(3) 0.00036(19) O1 0.0074(7) 0.0078(10) 0.0103(8) -0.0031(7) 0.0055(6) -0.0020(7) O2 0.0066(7) 0.0061(9) 0.0123(8) 0.0035(7) 0.0057(7) 0.0015(7) O3 0.0070(9) 0.0140(11) 0.0085(9) 0.0012(6) 0.0012(7) 0.0015(6) O4 0.0100(9) 0.0094(10) 0.0078(9) 0.0007(6) 0.0067(7) 0.0008(6) _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 Sr1 O3 2.599(3) 6_565 ? Sr1 O3 2.599(3) 5_666 ? Sr1 O2 2.640(2) . ? Sr1 O2 2.640(2) 2_655 ? Sr1 O1 2.654(2) 2_655 ? Sr1 O1 2.654(2) . ? Sr1 O3 2.789(2) . ? Sr1 O3 2.789(2) 2_655 ? Sr1 P1 3.3188(19) 2_655 ? Sr1 P1 3.3188(19) . ? Sr1 P1 3.692(2) 1_545 ? Sr1 P1 3.692(2) 2_645 ? Sn1 O4 1.983(2) 6_565 ? Sn1 O4 1.983(2) 4_545 ? Sn1 O1 2.045(2) 7 ? Sn1 O1 2.045(2) . ? Sn1 O2 2.047(2) 7 ? Sn1 O2 2.047(2) . ? Sn1 Sr1 3.770(3) 7 ? P1 O3 1.502(2) . ? P1 O4 1.519(2) . ? P1 O1 1.557(2) . ? P1 O2 1.558(2) 1_565 ? P1 Sr1 3.692(2) 1_565 ? O2 P1 1.558(2) 1_545 ? O3 Sr1 2.599(3) 5_666 ? O4 Sn1 1.983(2) 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 O3 Sr1 O3 172.55(8) 6_565 5_666 ? O3 Sr1 O2 77.40(5) 6_565 . ? O3 Sr1 O2 98.23(5) 5_666 . ? O3 Sr1 O2 98.23(5) 6_565 2_655 ? O3 Sr1 O2 77.40(5) 5_666 2_655 ? O2 Sr1 O2 109.57(10) . 2_655 ? O3 Sr1 O1 107.86(5) 6_565 2_655 ? O3 Sr1 O1 75.63(5) 5_666 2_655 ? O2 Sr1 O1 170.37(5) . 2_655 ? O2 Sr1 O1 62.16(8) 2_655 2_655 ? O3 Sr1 O1 75.63(5) 6_565 . ? O3 Sr1 O1 107.86(5) 5_666 . ? O2 Sr1 O1 62.16(8) . . ? O2 Sr1 O1 170.37(5) 2_655 . ? O1 Sr1 O1 126.52(9) 2_655 . ? O3 Sr1 O3 120.46(5) 6_565 . ? O3 Sr1 O3 66.07(7) 5_666 . ? O2 Sr1 O3 101.00(7) . . ? O2 Sr1 O3 135.08(6) 2_655 . ? O1 Sr1 O3 83.45(7) 2_655 . ? O1 Sr1 O3 54.04(6) . . ? O3 Sr1 O3 66.07(7) 6_565 2_655 ? O3 Sr1 O3 120.46(5) 5_666 2_655 ? O2 Sr1 O3 135.08(6) . 2_655 ? O2 Sr1 O3 101.00(7) 2_655 2_655 ? O1 Sr1 O3 54.04(6) 2_655 2_655 ? O1 Sr1 O3 83.45(7) . 2_655 ? O3 Sr1 O3 77.61(9) . 2_655 ? O3 Sr1 P1 87.65(4) 6_565 2_655 ? O3 Sr1 P1 97.67(4) 5_666 2_655 ? O2 Sr1 P1 161.79(4) . 2_655 ? O2 Sr1 P1 82.57(7) 2_655 2_655 ? O1 Sr1 P1 27.43(4) 2_655 2_655 ? O1 Sr1 P1 104.32(7) . 2_655 ? O3 Sr1 P1 77.55(6) . 2_655 ? O3 Sr1 P1 26.72(4) 2_655 2_655 ? O3 Sr1 P1 97.67(4) 6_565 . ? O3 Sr1 P1 87.65(4) 5_666 . ? O2 Sr1 P1 82.57(7) . . ? O2 Sr1 P1 161.79(4) 2_655 . ? O1 Sr1 P1 104.32(7) 2_655 . ? O1 Sr1 P1 27.43(4) . . ? O3 Sr1 P1 26.72(4) . . ? O3 Sr1 P1 77.55(6) 2_655 . ? P1 Sr1 P1 89.29(7) 2_655 . ? O3 Sr1 P1 91.61(4) 6_565 1_545 ? O3 Sr1 P1 82.60(4) 5_666 1_545 ? O2 Sr1 P1 21.22(4) . 1_545 ? O2 Sr1 P1 92.18(7) 2_655 1_545 ? O1 Sr1 P1 149.20(4) 2_655 1_545 ? O1 Sr1 P1 80.71(7) . 1_545 ? O3 Sr1 P1 107.43(6) . 1_545 ? O3 Sr1 P1 155.32(4) 2_655 1_545 ? P1 Sr1 P1 174.534(15) 2_655 1_545 ? P1 Sr1 P1 96.18(6) . 1_545 ? O3 Sr1 P1 82.60(4) 6_565 2_645 ? O3 Sr1 P1 91.61(4) 5_666 2_645 ? O2 Sr1 P1 92.18(7) . 2_645 ? O2 Sr1 P1 21.22(4) 2_655 2_645 ? O1 Sr1 P1 80.71(7) 2_655 2_645 ? O1 Sr1 P1 149.20(4) . 2_645 ? O3 Sr1 P1 155.32(4) . 2_645 ? O3 Sr1 P1 107.43(6) 2_655 2_645 ? P1 Sr1 P1 96.18(6) 2_655 2_645 ? P1 Sr1 P1 174.534(15) . 2_645 ? P1 Sr1 P1 78.36(6) 1_545 2_645 ? O4 Sn1 O4 180.00(13) 6_565 4_545 ? O4 Sn1 O1 92.07(7) 6_565 7 ? O4 Sn1 O1 87.93(7) 4_545 7 ? O4 Sn1 O1 87.93(7) 6_565 . ? O4 Sn1 O1 92.07(7) 4_545 . ? O1 Sn1 O1 180.00(8) 7 . ? O4 Sn1 O2 91.39(8) 6_565 7 ? O4 Sn1 O2 88.61(8) 4_545 7 ? O1 Sn1 O2 83.79(9) 7 7 ? O1 Sn1 O2 96.21(9) . 7 ? O4 Sn1 O2 88.61(8) 6_565 . ? O4 Sn1 O2 91.39(8) 4_545 . ? O1 Sn1 O2 96.21(9) 7 . ? O1 Sn1 O2 83.79(9) . . ? O2 Sn1 O2 180.00(11) 7 . ? O4 Sn1 Sr1 80.57(7) 6_565 . ? O4 Sn1 Sr1 99.43(7) 4_545 . ? O1 Sn1 Sr1 137.42(5) 7 . ? O1 Sn1 Sr1 42.58(5) . . ? O2 Sn1 Sr1 137.81(6) 7 . ? O2 Sn1 Sr1 42.19(6) . . ? O4 Sn1 Sr1 99.43(7) 6_565 7 ? O4 Sn1 Sr1 80.57(7) 4_545 7 ? O1 Sn1 Sr1 42.58(5) 7 7 ? O1 Sn1 Sr1 137.42(5) . 7 ? O2 Sn1 Sr1 42.19(6) 7 7 ? O2 Sn1 Sr1 137.81(6) . 7 ? Sr1 Sn1 Sr1 180.0 . 7 ? O3 P1 O4 117.10(12) . . ? O3 P1 O1 108.02(10) . . ? O4 P1 O1 107.34(10) . . ? O3 P1 O2 109.25(10) . 1_565 ? O4 P1 O2 106.55(9) . 1_565 ? O1 P1 O2 108.29(11) . 1_565 ? O3 P1 Sr1 56.57(8) . . ? O4 P1 Sr1 134.31(7) . . ? O1 P1 Sr1 51.75(7) . . ? O2 P1 Sr1 118.30(8) 1_565 . ? O3 P1 Sr1 71.44(9) . 1_565 ? O4 P1 Sr1 126.31(7) . 1_565 ? O1 P1 Sr1 120.30(7) . 1_565 ? O2 P1 Sr1 37.82(7) 1_565 1_565 ? Sr1 P1 Sr1 96.18(6) . 1_565 ? P1 O1 Sn1 135.09(10) . . ? P1 O1 Sr1 100.82(8) . . ? Sn1 O1 Sr1 105.99(9) . . ? P1 O2 Sn1 128.12(10) 1_545 . ? P1 O2 Sr1 120.96(9) 1_545 . ? Sn1 O2 Sr1 106.43(9) . . ? P1 O3 Sr1 131.48(11) . 5_666 ? P1 O3 Sr1 96.71(9) . . ? Sr1 O3 Sr1 113.93(7) 5_666 . ? P1 O4 Sn1 141.34(12) . 4 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.851 _refine_diff_density_min -0.884 _refine_diff_density_rms 0.153 # Attachment 'CIF_SrTiP2O8.txt' data_SrTiP2O8 _database_code_depnum_ccdc_archive 'CCDC 713359' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Strontium Titanium Phosphate ; _chemical_name_common 'Strontium Titanium Phosphate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'O8 P2 Sr Ti' _chemical_formula_weight 325.46 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.2776 0.4457 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.4617(4) _cell_length_b 5.1720(3) _cell_length_c 8.1187(2) _cell_angle_alpha 90.00 _cell_angle_beta 116.40(2) _cell_angle_gamma 90.00 _cell_volume 619.13(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 902 _cell_measurement_theta_min 2.7636 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour White _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 616 _exptl_absorpt_coefficient_mu 10.427 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6345 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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_type 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 2192 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.76 _diffrn_reflns_theta_max 27.48 _reflns_number_total 703 _reflns_number_gt 683 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0487P)^2^+0.0640P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.042(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 703 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0221 _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_ref 0.0606 _refine_ls_wR_factor_gt 0.0602 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.000 _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 Sr1 Sr 0.0000 0.19462(7) 0.7500 0.00904(17) Uani 1 2 d S . . Ti1 Ti 0.2500 0.2500 1.0000 0.00449(19) Uani 1 2 d S . . P1 P 0.14208(4) 0.73878(13) 0.75611(9) 0.00474(19) Uani 1 1 d . . . O1 O 0.16408(11) 0.9629(3) 0.8966(2) 0.0076(4) Uani 1 1 d . . . O2 O 0.14674(11) 0.4797(3) 0.8561(2) 0.0075(4) Uani 1 1 d . . . O3 O 0.21688(13) 0.7329(4) 0.6923(3) 0.0080(4) Uani 1 1 d . . . O4 O 0.04818(13) 0.7784(4) 0.6036(3) 0.0115(4) Uani 1 1 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 Sr1 0.0077(2) 0.0080(2) 0.0104(2) 0.000 0.00314(15) 0.000 Ti1 0.0066(3) 0.0017(3) 0.0065(3) -0.0001(2) 0.0041(3) 0.0000(2) P1 0.0075(3) 0.0009(3) 0.0064(3) 0.0001(2) 0.0037(3) 0.0001(2) O1 0.0107(8) 0.0019(8) 0.0119(9) -0.0017(7) 0.0066(7) -0.0013(6) O2 0.0094(7) 0.0025(8) 0.0115(9) 0.0029(7) 0.0055(7) 0.0009(6) O3 0.0127(9) 0.0037(8) 0.0108(10) 0.0003(7) 0.0081(8) 0.0002(7) O4 0.0105(9) 0.0111(10) 0.0103(9) 0.0006(7) 0.0023(8) 0.0025(7) _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 Sr1 O4 2.620(2) 5_566 ? Sr1 O4 2.620(2) 6_566 ? Sr1 O2 2.6270(17) . ? Sr1 O2 2.6270(17) 2_556 ? Sr1 O1 2.6998(17) 2_546 ? Sr1 O1 2.6998(17) 1_545 ? Sr1 O4 2.741(2) 1_545 ? Sr1 O4 2.741(2) 2_546 ? Sr1 P1 3.3057(7) 2_546 ? Sr1 P1 3.3057(7) 1_545 ? Sr1 P1 3.6456(7) . ? Sr1 P1 3.6456(7) 2_556 ? Ti1 O3 1.8710(19) 4_546 ? Ti1 O3 1.8710(19) 6_566 ? Ti1 O1 1.9631(17) 7_567 ? Ti1 O1 1.9631(17) 1_545 ? Ti1 O2 1.9749(17) . ? Ti1 O2 1.9749(17) 7_557 ? Ti1 Sr1 3.7027(7) 7_557 ? P1 O4 1.504(2) . ? P1 O3 1.5336(19) . ? P1 O2 1.5506(18) . ? P1 O1 1.5522(18) . ? P1 Sr1 3.3057(7) 1_565 ? P1 Sr1 3.7318(11) 5_566 ? O1 Ti1 1.9631(17) 1_565 ? O1 Sr1 2.6998(17) 1_565 ? O3 Ti1 1.8710(19) 4_556 ? O4 Sr1 2.620(2) 5_566 ? O4 Sr1 2.741(2) 1_565 ? 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 Sr1 O4 173.90(9) 5_566 6_566 ? O4 Sr1 O2 96.63(6) 5_566 . ? O4 Sr1 O2 79.91(6) 6_566 . ? O4 Sr1 O2 79.91(6) 5_566 2_556 ? O4 Sr1 O2 96.63(6) 6_566 2_556 ? O2 Sr1 O2 111.71(8) . 2_556 ? O4 Sr1 O1 77.55(6) 5_566 2_546 ? O4 Sr1 O1 105.23(6) 6_566 2_546 ? O2 Sr1 O1 170.93(5) . 2_546 ? O2 Sr1 O1 60.71(5) 2_556 2_546 ? O4 Sr1 O1 105.23(6) 5_566 1_545 ? O4 Sr1 O1 77.55(6) 6_566 1_545 ? O2 Sr1 O1 60.71(5) . 1_545 ? O2 Sr1 O1 170.93(5) 2_556 1_545 ? O1 Sr1 O1 127.30(7) 2_546 1_545 ? O4 Sr1 O4 64.64(7) 5_566 1_545 ? O4 Sr1 O4 120.79(5) 6_566 1_545 ? O2 Sr1 O4 100.47(6) . 1_545 ? O2 Sr1 O4 134.42(6) 2_556 1_545 ? O1 Sr1 O4 83.45(6) 2_546 1_545 ? O1 Sr1 O4 54.34(6) 1_545 1_545 ? O4 Sr1 O4 120.79(5) 5_566 2_546 ? O4 Sr1 O4 64.64(7) 6_566 2_546 ? O2 Sr1 O4 134.42(6) . 2_546 ? O2 Sr1 O4 100.47(6) 2_556 2_546 ? O1 Sr1 O4 54.34(6) 2_546 2_546 ? O1 Sr1 O4 83.45(6) 1_545 2_546 ? O4 Sr1 O4 76.49(9) 1_545 2_546 ? O4 Sr1 P1 98.86(5) 5_566 2_546 ? O4 Sr1 P1 85.52(5) 6_566 2_546 ? O2 Sr1 P1 161.18(4) . 2_546 ? O2 Sr1 P1 81.61(4) 2_556 2_546 ? O1 Sr1 P1 27.68(4) 2_546 2_546 ? O1 Sr1 P1 104.63(4) 1_545 2_546 ? O4 Sr1 P1 76.85(5) 1_545 2_546 ? O4 Sr1 P1 26.78(4) 2_546 2_546 ? O4 Sr1 P1 85.52(5) 5_566 1_545 ? O4 Sr1 P1 98.86(5) 6_566 1_545 ? O2 Sr1 P1 81.61(4) . 1_545 ? O2 Sr1 P1 161.18(4) 2_556 1_545 ? O1 Sr1 P1 104.63(4) 2_546 1_545 ? O1 Sr1 P1 27.68(4) 1_545 1_545 ? O4 Sr1 P1 26.78(4) 1_545 1_545 ? O4 Sr1 P1 76.85(4) 2_546 1_545 ? P1 Sr1 P1 89.01(2) 2_546 1_545 ? O4 Sr1 P1 81.58(5) 5_566 . ? O4 Sr1 P1 93.68(5) 6_566 . ? O2 Sr1 P1 21.77(4) . . ? O2 Sr1 P1 93.55(4) 2_556 . ? O1 Sr1 P1 149.16(4) 2_546 . ? O1 Sr1 P1 80.02(4) 1_545 . ? O4 Sr1 P1 107.74(4) 1_545 . ? O4 Sr1 P1 155.22(4) 2_546 . ? P1 Sr1 P1 174.961(17) 2_546 . ? P1 Sr1 P1 96.029(15) 1_545 . ? O4 Sr1 P1 93.68(5) 5_566 2_556 ? O4 Sr1 P1 81.58(5) 6_566 2_556 ? O2 Sr1 P1 93.55(4) . 2_556 ? O2 Sr1 P1 21.77(4) 2_556 2_556 ? O1 Sr1 P1 80.02(4) 2_546 2_556 ? O1 Sr1 P1 149.16(4) 1_545 2_556 ? O4 Sr1 P1 155.22(4) 1_545 2_556 ? O4 Sr1 P1 107.74(4) 2_546 2_556 ? P1 Sr1 P1 96.029(15) 2_546 2_556 ? P1 Sr1 P1 174.961(17) 1_545 2_556 ? P1 Sr1 P1 78.93(2) . 2_556 ? O3 Ti1 O3 180.000(1) 4_546 6_566 ? O3 Ti1 O1 88.31(8) 4_546 7_567 ? O3 Ti1 O1 91.69(8) 6_566 7_567 ? O3 Ti1 O1 91.69(8) 4_546 1_545 ? O3 Ti1 O1 88.31(8) 6_566 1_545 ? O1 Ti1 O1 180.0 7_567 1_545 ? O3 Ti1 O2 91.61(8) 4_546 . ? O3 Ti1 O2 88.39(8) 6_566 . ? O1 Ti1 O2 93.73(7) 7_567 . ? O1 Ti1 O2 86.27(7) 1_545 . ? O3 Ti1 O2 88.39(8) 4_546 7_557 ? O3 Ti1 O2 91.61(8) 6_566 7_557 ? O1 Ti1 O2 86.27(7) 7_567 7_557 ? O1 Ti1 O2 93.73(7) 1_545 7_557 ? O2 Ti1 O2 180.000(1) . 7_557 ? O3 Ti1 Sr1 78.22(6) 4_546 7_557 ? O3 Ti1 Sr1 101.78(6) 6_566 7_557 ? O1 Ti1 Sr1 45.03(5) 7_567 7_557 ? O1 Ti1 Sr1 134.97(5) 1_545 7_557 ? O2 Ti1 Sr1 137.08(5) . 7_557 ? O2 Ti1 Sr1 42.92(5) 7_557 7_557 ? O3 Ti1 Sr1 101.78(6) 4_546 . ? O3 Ti1 Sr1 78.22(6) 6_566 . ? O1 Ti1 Sr1 134.97(5) 7_567 . ? O1 Ti1 Sr1 45.03(5) 1_545 . ? O2 Ti1 Sr1 42.92(5) . . ? O2 Ti1 Sr1 137.08(5) 7_557 . ? Sr1 Ti1 Sr1 180.0 7_557 . ? O4 P1 O3 114.23(11) . . ? O4 P1 O2 110.00(11) . . ? O3 P1 O2 107.41(10) . . ? O4 P1 O1 108.76(11) . . ? O3 P1 O1 107.63(10) . . ? O2 P1 O1 108.65(10) . . ? O4 P1 Sr1 55.19(8) . 1_565 ? O3 P1 Sr1 132.68(7) . 1_565 ? O2 P1 Sr1 119.62(7) . 1_565 ? O1 P1 Sr1 53.89(7) . 1_565 ? O4 P1 Sr1 71.08(8) . . ? O3 P1 Sr1 125.92(7) . . ? O2 P1 Sr1 38.94(6) . . ? O1 P1 Sr1 121.69(7) . . ? Sr1 P1 Sr1 96.029(15) 1_565 . ? O4 P1 Sr1 33.86(8) . 5_566 ? O3 P1 Sr1 80.46(8) . 5_566 ? O2 P1 Sr1 121.13(7) . 5_566 ? O1 P1 Sr1 124.57(7) . 5_566 ? Sr1 P1 Sr1 79.909(19) 1_565 5_566 ? Sr1 P1 Sr1 88.40(2) . 5_566 ? P1 O1 Ti1 140.12(10) . 1_565 ? P1 O1 Sr1 98.44(8) . 1_565 ? Ti1 O1 Sr1 104.02(7) 1_565 1_565 ? P1 O2 Ti1 131.21(10) . . ? P1 O2 Sr1 119.29(9) . . ? Ti1 O2 Sr1 106.28(7) . . ? P1 O3 Ti1 148.92(13) . 4_556 ? P1 O4 Sr1 127.49(11) . 5_566 ? P1 O4 Sr1 98.04(10) . 1_565 ? Sr1 O4 Sr1 115.36(7) 5_566 1_565 ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.799 _refine_diff_density_min -0.926 _refine_diff_density_rms 0.151