#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000404.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_4000404 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'Se5 Sn Sr2' _chemical_formula_weight 688.73 _symmetry_cell_setting 1 _symmetry_space_group_name_H-M 'P21212' 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' _cell_length_a 12.057(2) _cell_length_b 16.583(3) _cell_length_c 8.6390(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1727.2(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.035 _exptl_crystal_size_min 0.025 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.297 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2368 _exptl_absorpt_coefficient_mu 36.156 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.68 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12836 _diffrn_reflns_av_R_equivalents 0.0525 _diffrn_reflns_av_sigmaI/netI 0.0590 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 28.27 _reflns_number_total 4280 _reflns_number_gt 3504 _reflns_threshold_expression >2sigma(I) _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^)+(0.0306P)^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 SHELXL _refine_ls_extinction_coef 0.00037(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.43(2) _refine_ls_number_reflns 4280 _refine_ls_number_parameters 149 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.0873 _refine_ls_wR_factor_gt 0.0821 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _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 0.61478(12) 0.82125(8) 0.74554(12) 0.0120(3) Uani 1 1 d . . . Sr2 Sr 0.61722(12) 0.82066(8) 0.24155(12) 0.0131(3) Uani 1 1 d . . . Sr3 Sr 0.74571(12) 0.57056(8) 0.75846(13) 0.0134(3) Uani 1 1 d . . . Sr4 Sr 0.24705(12) 0.92913(8) 0.74037(13) 0.0129(3) Uani 1 1 d . . . Sn1 Sn 0.44703(6) 0.60337(5) 0.50000(13) 0.0240(2) Uani 1 1 d . . . Sn2 Sn 0.40725(6) 0.67401(4) 0.01448(10) 0.01248(17) Uani 1 1 d . . . Se1 Se 0.61792(8) 0.67455(6) 0.00552(15) 0.0127(2) Uani 1 1 d . . . Se2 Se 0.62788(8) 0.68136(6) 0.50496(15) 0.0118(2) Uani 1 1 d . . . Se3 Se 0.5000 0.5000 0.7270(2) 0.0171(5) Uani 1 2 d S . . Se4 Se 0.5000 0.5000 0.2796(2) 0.0148(4) Uani 1 2 d S . . Se5 Se 0.75457(8) 0.93024(6) 0.98763(18) 0.0120(2) Uani 1 1 d . . . Se6 Se 0.74236(8) 0.92686(6) 0.48675(18) 0.0117(2) Uani 1 1 d . . . Se7 Se 0.43900(9) 0.89334(7) 0.98853(17) 0.0180(2) Uani 1 1 d . . . Se8 Se 0.44208(9) 0.89143(6) 0.48826(17) 0.0156(2) Uani 1 1 d . . . Se9 Se 0.86905(14) 0.76108(8) 0.72304(15) 0.0168(3) Uani 1 1 d . . . Se10 Se 0.5000 0.0000 0.1567(2) 0.0155(4) Uani 1 2 d S . . Se11 Se 0.36665(14) 0.74819(8) 0.76559(14) 0.0149(3) Uani 1 1 d . . . Se12 Se 0.5000 0.0000 0.65109(19) 0.0145(4) 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 Sr1 0.0104(8) 0.0133(6) 0.0124(5) -0.0002(5) 0.0000(4) -0.0007(7) Sr2 0.0127(9) 0.0145(6) 0.0121(5) -0.0013(5) -0.0001(4) -0.0004(7) Sr3 0.0133(10) 0.0156(7) 0.0113(6) -0.0007(5) -0.0010(4) 0.0012(7) Sr4 0.0120(9) 0.0150(7) 0.0116(6) -0.0007(5) -0.0008(4) -0.0009(7) Sn1 0.0110(3) 0.0358(5) 0.0252(4) -0.0050(6) 0.0028(5) -0.0094(3) Sn2 0.0087(3) 0.0167(4) 0.0120(4) -0.0006(4) -0.0003(4) -0.0026(3) Se1 0.0087(5) 0.0154(5) 0.0140(5) 0.0004(7) -0.0002(6) 0.0006(4) Se2 0.0110(5) 0.0117(5) 0.0127(5) -0.0014(6) -0.0011(6) -0.0005(4) Se3 0.0116(12) 0.0238(11) 0.0158(8) 0.000 0.000 -0.0033(11) Se4 0.0110(11) 0.0192(10) 0.0143(8) 0.000 0.000 -0.0022(10) Se5 0.0116(5) 0.0120(5) 0.0125(5) -0.0005(6) 0.0001(5) 0.0014(4) Se6 0.0090(5) 0.0137(5) 0.0124(5) -0.0014(6) -0.0004(5) -0.0004(4) Se7 0.0130(5) 0.0235(6) 0.0175(5) 0.0010(7) -0.0008(6) 0.0038(5) Se8 0.0129(5) 0.0175(5) 0.0165(5) 0.0020(6) 0.0012(6) 0.0018(4) Se9 0.0143(8) 0.0201(7) 0.0161(6) -0.0035(6) -0.0001(6) 0.0030(6) Se10 0.0124(8) 0.0154(9) 0.0188(8) 0.000 0.000 0.0006(8) Se11 0.0100(7) 0.0165(7) 0.0181(6) 0.0048(5) -0.0009(5) -0.0030(6) Se12 0.0113(8) 0.0156(9) 0.0167(8) 0.000 0.000 0.0016(7)