#------------------------------------------------------------------------------ #$Date: 2012-03-20 19:44:22 +0100 (Tue, 20 Mar 2012) $ #$Revision: 45273 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001461.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_4001461 loop_ _publ_author_name 'Wang, Lei' 'Hwu, Shiou-Jyh' _publ_section_title ; A New Series of Chalcohalide Semiconductors with Composite CdBr2/Sb2Se3Lattices: Synthesis and Characterization of CdSb2Se3Br2and Indium Derivatives InSb2S4X (X = Cl and Br) and InM2Se4Br (M = Sb and Bi) ; _journal_issue 25 _journal_name_full 'Chemistry of Materials' _journal_page_first 6212 _journal_volume 19 _journal_year 2007 _chemical_formula_sum 'Br In Sb2 Se4' _chemical_formula_weight 754.07 _chemical_name_common 'Indium Antimony Selenobromide' _chemical_name_systematic ; ? ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 118.14(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 20.772(4) _cell_length_b 4.0020(8) _cell_length_c 11.939(2) _cell_measurement_reflns_used 3672 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.0212 _cell_measurement_theta_min 2.6977 _cell_volume 875.2(4) _computing_cell_refinement 'CrystalClear (Rigaku/MSC, 1999)' _computing_data_collection 'CrystalClear (Rigaku/MSC, 1999)' _computing_data_reduction 'CrystalClear (Rigaku/MSC, 1999)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 14.6199 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_details ; scan: Number of images: 360 Slice: -90.0000 - 90.0000 Image width: 0.5000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 27.7231 2theta: 0.0090 scan: Number of images: 120 Slice: -30.0000 - 30.0000 Image width: 0.5000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 27.7231 2theta: 0.0090 ; _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_measurement_device_details ; AFC8: Eulerian 3-circle ; _diffrn_measurement_device_type 'Rigaku AFC8S' _diffrn_measurement_method '\w scans' _diffrn_radiation_detector CCD _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 0.0691 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3626 _diffrn_reflns_theta_full 26.02 _diffrn_reflns_theta_max 26.02 _diffrn_reflns_theta_min 3.44 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 29.825 _exptl_absorpt_correction_T_max 0.7545 _exptl_absorpt_correction_T_min 0.1378 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB, CrystalClear' _exptl_crystal_colour Black _exptl_crystal_density_diffrn 5.762 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 644 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.557 _refine_diff_density_min -2.097 _refine_diff_density_rms 0.450 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 970 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.130 _refine_ls_R_factor_all 0.0704 _refine_ls_R_factor_gt 0.0555 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+39.8303P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1211 _refine_ls_wR_factor_ref 0.1269 _reflns_number_gt 804 _reflns_number_total 970 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cm701995d-file003.cif _[local]_cod_data_source_block lw2-189-4a-new_InSb2Se4Br _[local]_cod_cif_authors_sg_H-M 'C 2/m' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 875.2(3) _cod_database_code 4001461 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' 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 In In 0.83726(8) 0.5000 0.56001(15) 0.0215(4) Uani 1 2 d S Sb1 Sb 1.04708(8) 1.0000 0.77741(14) 0.0208(4) Uani 1 2 d S Sb2 Sb 0.29768(8) 0.0000 0.90802(14) 0.0213(4) Uani 1 2 d S Se1 Se 0.71209(11) 0.5000 0.34462(19) 0.0181(5) Uani 1 2 d S Se2 Se 0.17978(11) 0.5000 0.85901(19) 0.0176(5) Uani 1 2 d S Se3 Se 0.96155(11) 0.5000 0.7853(2) 0.0185(5) Uani 1 2 d S Se4 Se 1.09720(11) 1.0000 1.02285(19) 0.0162(5) Uani 1 2 d S Br Br 0.89565(14) 0.0000 0.4654(2) 0.0354(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 In 0.0143(7) 0.0211(8) 0.0226(8) 0.000 0.0034(6) 0.000 Sb1 0.0217(7) 0.0195(8) 0.0206(8) 0.000 0.0094(6) 0.000 Sb2 0.0220(8) 0.0218(8) 0.0201(7) 0.000 0.0098(6) 0.000 Se1 0.0170(10) 0.0170(11) 0.0173(10) 0.000 0.0057(9) 0.000 Se2 0.0167(10) 0.0181(11) 0.0191(11) 0.000 0.0091(9) 0.000 Se3 0.0158(10) 0.0171(11) 0.0214(11) 0.000 0.0077(9) 0.000 Se4 0.0140(10) 0.0186(11) 0.0159(10) 0.000 0.0071(8) 0.000 Br 0.0318(13) 0.0473(17) 0.0310(13) 0.000 0.0181(11) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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' 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 Se1 In Se3 177.50(10) . . Se1 In Se1 90.87(7) . 7_666 Se3 In Se1 87.44(7) . 7_666 Se1 In Se1 90.87(7) . 7_656 Se3 In Se1 87.44(7) . 7_656 Se1 In Se1 94.28(8) 7_666 7_656 Se1 In Br 91.24(7) . 1_565 Se3 In Br 90.53(7) . 1_565 Se1 In Br 87.95(5) 7_666 1_565 Se1 In Br 176.91(8) 7_656 1_565 Se1 In Br 91.24(7) . . Se3 In Br 90.53(7) . . Se1 In Br 176.91(8) 7_666 . Se1 In Br 87.95(5) 7_656 . Br In Br 89.75(9) 1_565 . Se4 Sb1 Se3 83.19(7) . . Se4 Sb1 Se3 83.19(7) . 1_565 Se3 Sb1 Se3 95.32(8) . 1_565 Se2 Sb2 Se4 87.84(7) 7_557 7_667 Se2 Sb2 Se4 87.84(7) 7_557 7_657 Se4 Sb2 Se4 91.88(7) 7_667 7_657 Se2 Sb2 Se2 85.82(7) 7_557 1_545 Se4 Sb2 Se2 172.51(7) 7_667 1_545 Se4 Sb2 Se2 91.86(4) 7_657 1_545 Se2 Sb2 Se2 85.82(7) 7_557 . Se4 Sb2 Se2 91.86(4) 7_667 . Se4 Sb2 Se2 172.51(8) 7_657 . Se2 Sb2 Se2 83.71(7) 1_545 . In Se1 In 89.13(7) . 7_666 In Se1 In 89.13(7) . 7_656 In Se1 In 94.28(8) 7_666 7_656 Sb2 Se2 Sb2 94.18(7) 7_557 1_565 Sb2 Se2 Sb2 94.18(7) 7_557 . Sb2 Se2 Sb2 83.71(7) 1_565 . Sb1 Se3 Sb1 95.32(8) 1_545 . Sb1 Se3 In 107.39(7) 1_545 . Sb1 Se3 In 107.39(7) . . Sb1 Se4 Sb2 100.07(7) . 7_667 Sb1 Se4 Sb2 100.07(7) . 7_657 Sb2 Se4 Sb2 91.88(7) 7_667 7_657 In Br In 89.75(9) . 1_545 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 In Se1 2.658(3) . In Se3 2.711(3) . In Se1 2.7298(19) 7_666 In Se1 2.7298(19) 7_656 In Br 2.836(2) 1_565 In Br 2.836(2) . Sb1 Se4 2.606(3) . Sb1 Se3 2.7071(18) . Sb1 Se3 2.7071(18) 1_565 Sb2 Se2 2.594(3) 7_557 Sb2 Se4 2.7845(18) 7_667 Sb2 Se4 2.7845(18) 7_657 Sb2 Se2 2.9988(19) 1_545 Sb2 Se2 2.9988(19) . Se1 In 2.7298(19) 7_666 Se1 In 2.7298(19) 7_656 Se2 Sb2 2.594(3) 7_557 Se2 Sb2 2.9988(19) 1_565 Se3 Sb1 2.7071(18) 1_545 Se4 Sb2 2.7845(18) 7_667 Se4 Sb2 2.7845(18) 7_657 Br In 2.836(2) 1_545