#------------------------------------------------------------------------------ #$Date: 2014-01-29 20:01:56 +0200 (Wed, 29 Jan 2014) $ #$Revision: 97792 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/33/16/4331672.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_4331672 loop_ _publ_author_name 'Zhong-Zhen Luo' 'Chen-Sheng Lin' 'Wen-Dan Cheng' 'Hao Zhang' 'Wei-Long Zhang' 'Zhang-Zhen He' _publ_section_title ; Syntheses, Characterization, and Optical Properties of Ternary Ba-Sn-S System Compounds: Acentric Ba7Sn5S15, Centric BaSn2S5, and Centric Ba6Sn7S20 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 273 _journal_page_last 279 _journal_paper_doi 10.1021/ic301804n _journal_volume 52 _journal_year 2013 _chemical_formula_sum 'Ba S5 Sn2' _chemical_formula_weight 535.10 _chemical_name_systematic ; ? ; _space_group_IT_number 56 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' _atom_sites_solution_hydrogens none _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 6.674(3) _cell_length_b 10.607(5) _cell_length_c 11.394(5) _cell_measurement_reflns_used 2600 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4546 _cell_measurement_theta_min 2.6226 _cell_volume 806.6(6) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method CCD_Profile_fitting _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 0.0383 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 6172 _diffrn_reflns_theta_full 27.44 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_min 3.58 _diffrn_standards_number 1102 _exptl_absorpt_coefficient_mu 12.165 _exptl_absorpt_correction_T_max 0.161 _exptl_absorpt_correction_T_min 0.129 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 4.407 _exptl_crystal_description Prism _exptl_crystal_F_000 944.0 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.475 _refine_diff_density_min -1.632 _refine_diff_density_rms 0.444 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 38 _refine_ls_number_reflns 916 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0238 _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0893 _refine_ls_wR_factor_ref 0.1355 _reflns_number_gt 815 _reflns_number_total 928 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic301804n_si_002_2.cif _[local]_cod_data_source_block compd2 _cod_database_code 4331672 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' '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_calc_flag _atom_site_refinement_flags Ba1 Ba 0.2500 0.2500 0.30200(6) 0.0157(3) Uani 1 2 d S Sn1 Sn 0.24653(5) -0.05958(4) 0.02717(5) 0.0119(3) Uani 1 1 d . S1 S 0.0702(2) 0.36510(14) 0.06508(14) 0.0152(4) Uani 1 1 d . S2 S 0.0501(2) 0.52920(14) 0.35077(13) 0.0139(4) Uani 1 1 d . S3 S -0.2500 0.2500 0.3455(2) 0.0124(6) 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 0.0171(5) 0.0148(4) 0.0152(4) 0.000 0.000 0.00303(16) Sn1 0.0103(4) 0.0098(4) 0.0157(4) 0.00159(18) 0.00045(13) 0.00050(13) S1 0.0114(8) 0.0138(7) 0.0205(8) 0.0030(6) -0.0041(6) -0.0007(5) S2 0.0130(8) 0.0140(7) 0.0147(8) 0.0001(6) 0.0007(6) -0.0015(5) S3 0.0149(12) 0.0076(10) 0.0147(14) 0.000 0.000 0.0001(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 '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' Sb Sb -0.5866 1.5461 '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' 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 S1 Ba1 S1 64.76(6) . 2 S1 Ba1 S2 69.34(4) . . S1 Ba1 S2 129.62(4) 2 . S1 Ba1 S2 129.62(4) . 2 S1 Ba1 S2 69.34(4) 2 2 S2 Ba1 S2 160.58(6) . 2 S1 Ba1 S3 119.70(5) . 1_655 S1 Ba1 S3 75.68(5) 2 1_655 S2 Ba1 S3 112.06(3) . 1_655 S2 Ba1 S3 64.84(3) 2 1_655 S1 Ba1 S3 75.68(5) . . S1 Ba1 S3 119.70(5) 2 . S2 Ba1 S3 64.84(3) . . S2 Ba1 S3 112.06(3) 2 . S3 Ba1 S3 163.10(10) 1_655 . S1 Ba1 S1 136.78(5) . 8_656 S1 Ba1 S1 137.55(5) 2 8_656 S2 Ba1 S1 71.12(4) . 8_656 S2 Ba1 S1 91.76(4) 2 8_656 S3 Ba1 S1 61.87(5) 1_655 8_656 S3 Ba1 S1 102.49(5) . 8_656 S1 Ba1 S1 137.55(5) . 7_566 S1 Ba1 S1 136.78(5) 2 7_566 S2 Ba1 S1 91.76(4) . 7_566 S2 Ba1 S1 71.12(4) 2 7_566 S3 Ba1 S1 102.49(5) 1_655 7_566 S3 Ba1 S1 61.87(5) . 7_566 S1 Ba1 S1 59.46(6) 8_656 7_566 S1 Ba1 S2 67.97(5) . 3_545 S1 Ba1 S2 62.90(4) 2 3_545 S2 Ba1 S2 116.65(3) . 3_545 S2 Ba1 S2 73.58(4) 2 3_545 S3 Ba1 S2 129.20(4) 1_655 3_545 S3 Ba1 S2 60.82(4) . 3_545 S1 Ba1 S2 149.07(4) 8_656 3_545 S1 Ba1 S2 89.79(4) 7_566 3_545 S1 Ba1 S2 62.90(4) . 4_565 S1 Ba1 S2 67.97(5) 2 4_565 S2 Ba1 S2 73.58(4) . 4_565 S2 Ba1 S2 116.65(3) 2 4_565 S3 Ba1 S2 60.82(4) 1_655 4_565 S3 Ba1 S2 129.20(4) . 4_565 S1 Ba1 S2 89.79(4) 8_656 4_565 S1 Ba1 S2 149.07(4) 7_566 4_565 S2 Ba1 S2 121.08(6) 3_545 4_565 S2 Sn1 S1 107.83(6) 7_565 2 S2 Sn1 S3 126.69(6) 7_565 3_545 S1 Sn1 S3 125.41(6) 2 3_545 S2 Sn1 S1 99.17(6) 7_565 6_655 S1 Sn1 S1 84.98(6) 2 6_655 S3 Sn1 S1 88.74(5) 3_545 6_655 S2 Sn1 S2 89.06(6) 7_565 3_545 S1 Sn1 S2 88.90(6) 2 3_545 S3 Sn1 S2 89.38(6) 3_545 3_545 S1 Sn1 S2 170.94(5) 6_655 3_545 Sn1 S1 Sn1 95.02(6) 2 6_565 Sn1 S1 Ba1 106.53(5) 2 . Sn1 S1 Ba1 142.32(6) 6_565 . Sn1 S1 Ba1 88.34(5) 2 7_565 Sn1 S1 Ba1 92.73(5) 6_565 7_565 Ba1 S1 Ba1 117.89(5) . 7_565 Sn1 S2 Sn1 90.94(6) 7_566 3 Sn1 S2 Ba1 92.32(5) 7_566 . Sn1 S2 Ba1 94.19(5) 3 . Sn1 S2 Ba1 128.80(6) 7_566 3 Sn1 S2 Ba1 94.12(5) 3 3 Ba1 S2 Ba1 137.80(5) . 3 Sn1 S3 Sn1 108.63(12) 3 4_455 Sn1 S3 Ba1 95.45(2) 3 1_455 Sn1 S3 Ba1 94.39(2) 4_455 1_455 Sn1 S3 Ba1 94.39(2) 3 . Sn1 S3 Ba1 95.45(2) 4_455 . Ba1 S3 Ba1 163.10(10) 1_455 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ba1 S1 3.1964(19) . Ba1 S1 3.1964(19) 2 Ba1 S2 3.2952(19) . Ba1 S2 3.2952(19) 2 Ba1 S3 3.3735(16) 1_655 Ba1 S3 3.3735(16) . Ba1 S1 3.452(2) 8_656 Ba1 S1 3.452(2) 7_566 Ba1 S2 3.5393(18) 3_545 Ba1 S2 3.5393(18) 4_565 Sn1 S2 2.4210(18) 7_565 Sn1 S1 2.4368(17) 2 Sn1 S3 2.4869(19) 3_545 Sn1 S1 2.5316(17) 6_655 Sn1 S2 2.5962(17) 3_545 S1 Sn1 2.4368(17) 2 S1 Sn1 2.5316(17) 6_565 S1 Ba1 3.452(2) 7_565 S2 Sn1 2.4210(18) 7_566 S2 Sn1 2.5962(17) 3 S2 Ba1 3.5393(18) 3 S3 Sn1 2.4868(19) 3 S3 Sn1 2.4868(19) 4_455 S3 Ba1 3.3735(16) 1_455