#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/04/4000405.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_4000405 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'Mg Se4 Sn Sr' _chemical_formula_weight 546.46 _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 21.7601(14) _cell_length_b 21.8585(15) _cell_length_c 13.4060(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6376.5(7) _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 red _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.554 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7552 _exptl_absorpt_coefficient_mu 28.061 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.58 _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 12761 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0506 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 30.00 _reflns_number_total 4063 _reflns_number_gt 2941 _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 0.0000068(19) _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 0.022(12) _refine_ls_number_reflns 4063 _refine_ls_number_parameters 129 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_ref 0.0739 _refine_ls_wR_factor_gt 0.0694 _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_restrained_S_all 1.155 _refine_ls_shift/su_max 0.099 _refine_ls_shift/su_mean 0.012 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 0.51490(14) 0.0161(4) Uani 1 2 d S . . Sr2 Sr 0.2500 0.2500 0.76912(14) 0.0160(4) Uani 1 2 d S . . Sr3 Sr 0.49804(4) 0.25274(3) 0.51538(12) 0.0158(4) Uani 1 1 d . . . Mg1 Mg 0.42622(14) 0.12543(17) 0.8000(2) 0.0207(6) Uani 1 1 d . . . Mg2 Mg 0.38822(14) 0.12353(17) 0.2684(2) 0.0214(6) Uani 1 1 d . . . Sn3 Sn 0.36485(3) 0.12537(3) 0.51578(5) 0.01154(13) Uani 1 1 d . . . Sn4 Sn 0.56933(3) 0.12512(3) 0.22542(4) 0.01225(13) Uani 1 1 d . . . Se1 Se 0.46233(4) 0.12566(7) 0.62050(6) 0.0121(2) Uani 1 1 d . . . Se2 Se 0.37358(4) 0.03561(5) 0.89529(10) 0.0145(3) Uani 1 1 d . . . Se3 Se 0.37409(4) 0.21482(5) 0.89790(11) 0.0147(3) Uani 1 1 d . . . Se4 Se 0.28174(4) 0.12685(7) 0.64416(7) 0.01586(18) Uani 1 1 d . . . Se5 Se 0.46770(3) 0.12417(7) 0.13308(7) 0.0144(2) Uani 1 1 d . . . Se6 Se 0.37340(5) 0.21300(5) 0.39399(10) 0.0153(3) Uani 1 1 d . . . Se7 Se 0.37247(5) 0.03538(5) 0.39799(11) 0.0148(3) Uani 1 1 d . . . Se8 Se 0.53951(4) 0.12674(7) 0.40526(7) 0.01411(17) 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 0.0139(7) 0.0135(7) 0.0209(11) 0.000 0.000 0.0010(7) Sr2 0.0157(7) 0.0146(7) 0.0176(10) 0.000 0.000 0.0003(7) Sr3 0.0142(6) 0.0131(6) 0.0201(10) -0.0003(3) 0.0010(3) -0.0007(6) Mg1 0.0199(15) 0.0267(16) 0.0156(16) 0.0013(15) 0.0094(14) -0.0018(15) Mg2 0.0204(14) 0.0302(17) 0.0135(16) -0.0007(17) 0.0051(14) -0.0012(18) Sn3 0.0107(2) 0.0133(3) 0.0106(3) 0.0003(3) 0.0000(2) 0.0002(2) Sn4 0.0119(3) 0.0134(3) 0.0114(3) 0.0003(2) 0.0015(2) 0.0000(2) Se1 0.0112(4) 0.0152(5) 0.0099(5) 0.0002(5) 0.0001(4) 0.0010(5) Se2 0.0129(7) 0.0127(6) 0.0179(7) -0.0030(6) -0.0006(7) 0.0017(4) Se3 0.0128(7) 0.0123(6) 0.0189(7) 0.0005(6) -0.0015(7) -0.0007(4) Se4 0.0149(4) 0.0161(4) 0.0166(5) 0.0003(5) 0.0047(4) 0.0004(5) Se5 0.0115(4) 0.0179(5) 0.0137(5) -0.0002(6) 0.0015(4) 0.0004(5) Se6 0.0162(8) 0.0123(6) 0.0175(7) 0.0013(6) -0.0041(7) -0.0003(4) Se7 0.0156(8) 0.0133(6) 0.0155(7) -0.0027(6) -0.0026(7) 0.0012(4) Se8 0.0139(4) 0.0151(4) 0.0134(4) -0.0005(6) 0.0025(3) 0.0004(4) _cod_database_code 4000405