#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000406.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_4000406 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'Se4 Sn2 Sr' _chemical_formula_weight 640.84 _symmetry_cell_setting 1 _symmetry_space_group_name_H-M 'Fdd2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 21.8916(12) _cell_length_b 21.8933(12) _cell_length_c 13.5470(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6492.8(6) _cell_formula_units_Z 32 _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 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.015 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.245 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8768 _exptl_absorpt_coefficient_mu 30.488 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details 0.60 _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 10960 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0625 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 30.00 _reflns_number_total 4661 _reflns_number_gt 3467 _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^)+(0.0050P)^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 0.000017(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 0.036(14) _refine_ls_number_reflns 4661 _refine_ls_number_parameters 129 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0331 _refine_ls_wR_factor_ref 0.1044 _refine_ls_wR_factor_gt 0.0992 _refine_ls_goodness_of_fit_ref 1.308 _refine_ls_restrained_S_all 1.308 _refine_ls_shift/su_max 0.053 _refine_ls_shift/su_mean 0.006 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 0.0000 0.51306(14) 0.0121(3) Uani 1 2 d S . . Sr2 Sr 0.2500 0.2500 0.76830(13) 0.0120(3) Uani 1 2 d S . . Sr3 Sr 0.49820(6) 0.25269(3) 0.51406(11) 0.0114(3) Uani 1 1 d . . . Sn1 Sn 0.42592(4) 0.12519(5) 0.79677(6) 0.02054(19) Uani 1 1 d . . . Sn2 Sn 0.38735(4) 0.12389(5) 0.26722(6) 0.01938(18) Uani 1 1 d . . . Sn3 Sn 0.36397(4) 0.12542(4) 0.51706(4) 0.00782(14) Uani 1 1 d . . . Sn4 Sn 0.56833(4) 0.12543(4) 0.22501(4) 0.00770(15) Uani 1 1 d . . . Se1 Se 0.46310(4) 0.12572(7) 0.61620(7) 0.0085(2) Uani 1 1 d . . . Se2 Se 0.37222(5) 0.03435(6) 0.89843(10) 0.0108(3) Uani 1 1 d . . . Se3 Se 0.37271(5) 0.21595(6) 0.90121(10) 0.0099(3) Uani 1 1 d . . . Se4 Se 0.28372(5) 0.12689(7) 0.64769(8) 0.0108(2) Uani 1 1 d . . . Se5 Se 0.46830(4) 0.12445(8) 0.12902(7) 0.0094(3) Uani 1 1 d . . . Se6 Se 0.37096(6) 0.21454(6) 0.39822(10) 0.0105(3) Uani 1 1 d . . . Se7 Se 0.37046(6) 0.03471(6) 0.40155(10) 0.0106(3) Uani 1 1 d . . . Se8 Se 0.53588(4) 0.12698(7) 0.40266(8) 0.0086(2) 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 0.0106(8) 0.0062(6) 0.0194(8) 0.000 0.000 0.0012(8) Sr2 0.0134(8) 0.0069(6) 0.0155(8) 0.000 0.000 -0.0006(8) Sr3 0.0103(7) 0.0074(5) 0.0165(7) 0.0003(4) 0.0013(2) -0.0011(7) Sn1 0.0225(5) 0.0244(5) 0.0146(3) -0.0001(3) 0.0064(3) -0.0003(4) Sn2 0.0166(4) 0.0270(5) 0.0146(3) -0.0003(4) 0.0042(3) -0.0004(4) Sn3 0.0073(3) 0.0069(3) 0.0092(3) 0.0005(3) 0.0004(2) 0.0004(3) Sn4 0.0068(3) 0.0071(3) 0.0092(3) 0.0004(3) 0.0015(2) 0.0002(3) Se1 0.0074(5) 0.0086(6) 0.0094(5) 0.0002(5) 0.0002(4) 0.0005(5) Se2 0.0099(6) 0.0062(7) 0.0162(6) -0.0022(4) -0.0013(5) 0.0014(4) Se3 0.0083(6) 0.0061(7) 0.0154(6) 0.0010(4) -0.0016(5) -0.0011(4) Se4 0.0103(5) 0.0094(6) 0.0127(4) -0.0006(5) 0.0041(4) 0.0003(6) Se5 0.0058(5) 0.0115(7) 0.0108(5) 0.0000(5) 0.0022(4) 0.0005(6) Se6 0.0114(6) 0.0062(7) 0.0140(6) 0.0018(4) -0.0036(5) -0.0002(4) Se7 0.0118(7) 0.0063(7) 0.0138(6) -0.0016(4) -0.0027(6) 0.0000(4) Se8 0.0078(5) 0.0094(6) 0.0086(4) -0.0005(5) 0.0018(4) -0.0002(6) _cod_database_code 4000406 _journal_paper_doi 10.1021/cm0499242