Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 1145 #--------------------------------------------------------------------------= # PROCESSING SUMMARY (IUCr Office Use Only) #--------------------------------------------------------------------------= # SUBMISSION DETAILS _publ_contact_author_name 'Prof Toyonari Sugimoto' _publ_contact_author_address ; Prof Toyonari Sugimoto Research Institute for Advanced Science and Technology Osaka Prefecture University Sakai Osaka 599-8570 JAPAN ; _publ_contact_author_email 'TOYONARI@IWATE.RIAST.OSAKAFU-U.AC.JP ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Journal of Materials Chemistry ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #--------------------------------------------------------------------------= # TITLE AND AUTHOR LIST _publ_section_title ; Crystal Structures and Electrical Conducting/Magnetic Properties in 1:1 FeCl4 and FeBr4 Salts of Dimethylthio- and Ethylenedithio-tetrethiafulvalenothioquinone-1,3-dithiolemethide Radical Cations ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Fujita, Hideo' 'Kominami, Tsuyoshi' 'Matsumoto, Takaya' 'Murata, Keizo' 'Shiro, Motoo' 'Sugimoto, Toyonari' 'Ueda, Kazumasa' _publ_section_synopsis ; ENTER SYNOPSIS ; #-------------------------------------------------------------------------- # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #-------------------------------------------------------------------------- data_RGK569raplt_Osaka_Pref._Un _database_code_CSD 162728 _audit_creation_date 'Thu Nov 30 19:20:53 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #-------------------------------------------------------------------------- # CHEMICAL DATA _chemical_formula_sum 'C11 H8 Br4 Fe S9 ' _chemical_formula_moiety '?' _chemical_formula_weight 804.19 _chemical_melting_point ? #-------------------------------------------------------------------------- # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 8.6768(7) _cell_length_b 10.5170(3) _cell_length_c 14.2544(9) _cell_angle_alpha 69.509(7) _cell_angle_beta 76.406(3) _cell_angle_gamma 83.126(3) _cell_volume 1183.3(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7536 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 113.2 #-------------------------------------------------------------------------- _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.010 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.257 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 8.201 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.556 _exptl_absorpt_correction_T_max 0.921 #-------------------------------------------------------------------------- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8249 _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_theta_max 26.50 _diffrn_measured_fraction_theta_max 0.9038 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.9038 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 #-------------------------------------------------------------------------- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4409 _reflns_number_gt 2339 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0807 _refine_ls_wR_factor_ref 0.2141 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2339 _refine_ls_number_parameters 198 _refine_ls_goodness_of_fit_ref 1.906 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.08000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0088 _refine_diff_density_max 2.39 _refine_diff_density_min -0.85 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Br' 'Br' -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Fe' 'Fe' 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #-------------------------------------------------------------------------- # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.7796(2) 0.0322(2) -0.3891(1) 0.0468(6) Uani 1.00 d . . . Br2 Br 1.0494(3) 0.2905(2) -0.3852(2) 0.0572(7) Uani 1.00 d . . . Br3 Br 0.7735(4) 0.0910(3) -0.1367(2) 0.0583(9) Uani 0.80 d P . . Br3' Br 0.658(2) 0.175(2) -0.1621(9) 0.080(5) Uani 0.20 d P . . Br4 Br 0.6031(4) 0.3616(3) -0.3510(3) 0.0601(10) Uani 0.80 d P . . Br4' Br 0.607(2) 0.419(1) -0.420(2) 0.075(5) Uani 0.20 d P . . Fe1 Fe 0.8052(10) 0.1926(7) -0.3140(5) 0.035(2) Uani 0.80 d P . . Fe1' Fe 0.766(4) 0.230(3) -0.341(2) 0.035(7) Uani 0.20 d P . . S1 S 0.5926(6) 0.1525(5) 0.3939(3) 0.040(1) Uani 1.00 d . . . S2 S 0.4158(5) 0.3434(5) 0.2340(3) 0.039(1) Uani 1.00 d . . . S3 S 0.6996(7) -0.0240(5) 0.2496(3) 0.053(2) Uani 1.00 d . . . S4 S 0.5217(6) 0.1865(5) 0.0959(3) 0.046(1) Uani 1.00 d . . . S5 S 0.0242(7) 0.7749(5) -0.0368(4) 0.055(2) Uani 1.00 d . . . S6 S 0.2282(6) 0.5638(5) 0.0795(4) 0.051(1) Uani 1.00 d . . . S7 S 0.3199(6) 0.4179(6) -0.0677(3) 0.050(1) Uani 1.00 d . . . S8 S 0.2042(7) 0.5064(5) -0.2681(4) 0.049(2) Uani 1.00 d . . . S9 S 0.0161(6) 0.7435(5) -0.2382(4) 0.048(1) Uani 1.00 d . . . C2 C 0.330(2) 0.428(2) 0.048(1) 0.046(5) Uiso 1.00 d . . . C3 C 0.135(2) 0.634(2) -0.033(2) 0.057(5) Uiso 1.00 d . . . C4 C 0.540(2) 0.197(2) 0.278(1) 0.029(4) Uiso 1.00 d . . . C5 C 0.184(2) 0.567(2) -0.097(1) 0.040(4) Uiso 1.00 d . . . C6 C 0.412(2) 0.327(2) 0.117(1) 0.045(5) Uiso 1.00 d . . . C7 C 0.585(2) 0.123(2) 0.212(1) 0.036(4) Uiso 1.00 d . . . C8 C 0.135(3) 0.605(2) -0.194(2) 0.061(6) Uiso 1.00 d . . . C9 C 0.434(2) 0.226(2) 0.468(2) 0.057(5) Uiso 1.00 d . . . C10 C 0.728(3) -0.082(3) 0.144(2) 0.073(7) Uiso 1.00 d . . . C11 C 0.018(2) 0.715(2) -0.354(1) 0.051(5) Uiso 1.00 d . . . C12 C 0.103(3) 0.602(2) -0.367(2) 0.061(6) Uiso 1.00 d . . . H1 H -0.0390 0.7742 -0.4055 0.0626 Uiso 1.00 calc . . . H2 H 0.1103 0.5763 -0.4264 0.0742 Uiso 1.00 calc . . . H3 H 0.4304 0.3240 0.4340 0.0858 Uiso 1.00 calc . . . H4 H 0.3364 0.1926 0.4720 0.0858 Uiso 1.00 calc . . . H5 H 0.4536 0.2085 0.5339 0.0858 Uiso 1.00 calc . . . H6 H 0.6234 -0.0961 0.1356 0.0927 Uiso 1.00 calc . . . H7 H 0.7760 -0.0142 0.0839 0.0927 Uiso 1.00 calc . . . H8 H 0.7870 -0.1635 0.1557 0.0927 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.055(1) 0.050(1) 0.0397(10) -0.0109(9) -0.0036(9) -0.0210(9) Br2 0.061(1) 0.055(1) 0.056(1) -0.018(1) -0.009(1) -0.015(1) Br3 0.080(2) 0.067(2) 0.026(1) -0.014(2) -0.005(1) -0.013(1) Br3' 0.11(1) 0.090(10) 0.049(6) -0.010(9) -0.004(7) -0.038(7) Br4 0.059(2) 0.050(2) 0.069(2) 0.014(1) -0.011(2) -0.024(2) Br4' 0.071(9) 0.041(7) 0.13(1) 0.019(6) -0.043(10) -0.036(8) Fe1 0.045(4) 0.037(4) 0.023(3) -0.003(2) -0.007(2) -0.010(3) Fe1' 0.06(2) 0.03(2) 0.02(1) -0.01(1) -0.015(9) -0.01(1) S1 0.042(3) 0.050(3) 0.024(2) -0.016(2) -0.001(2) -0.005(2) S2 0.034(3) 0.049(3) 0.026(2) -0.012(2) -0.002(2) -0.004(2) S3 0.070(4) 0.052(3) 0.030(2) -0.011(3) 0.003(2) -0.010(2) S4 0.060(3) 0.055(3) 0.024(2) -0.028(3) 0.002(2) -0.011(2) S5 0.056(3) 0.036(3) 0.056(3) -0.002(2) 0.015(3) -0.012(2) S6 0.051(3) 0.053(3) 0.038(2) -0.015(3) -0.004(2) 0.001(2) S7 0.053(3) 0.062(3) 0.031(2) -0.026(3) -0.005(2) -0.008(2) S8 0.063(4) 0.038(3) 0.051(3) -0.002(2) -0.017(3) -0.018(2) S9 0.041(3) 0.034(3) 0.055(3) -0.003(2) -0.005(2) -0.002(2) #-------------------------------------------------------------------------- _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #-------------------------------------------------------------------------- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag BR1 FE1 2.345(8) . . yes BR1 FE1' 2.39(3) . . yes BR2 FE1 2.315(9) . . yes BR3 BR3' 1.29(2) . . yes BR3 FE1 2.336(6) . . yes BR3' FE1 2.20(1) . . yes BR3' FE1' 2.38(3) . . yes BR4 BR4' 0.96(2) . . yes BR4 FE1 2.355(7) . . yes BR4 FE1' 1.85(3) . . yes BR4' FE1' 2.38(3) . . yes FE1 FE1' 0.58(2) . . yes S1 C4 1.71(2) . . yes S1 C9 1.80(2) . . yes S2 C4 1.78(2) . . yes S2 C6 1.74(2) . . yes S3 C7 1.73(2) . . yes S3 C10 1.77(2) . . yes S4 C6 1.74(2) . . yes S4 C7 1.75(2) . . yes S5 C3 1.66(2) . . yes S6 C2 1.73(2) . . yes S6 C3 1.84(2) . . yes S7 C2 1.70(2) . . yes S7 C5 1.83(2) . . yes S8 C8 1.70(2) . . yes S8 C12 1.78(2) . . yes S9 C8 1.70(2) . . yes S9 C11 1.77(2) . . yes C2 C6 1.42(3) . . yes C3 C5 1.31(3) . . yes C4 C7 1.38(2) . . yes C5 C8 1.45(3) . . yes C11 C12 1.37(3) . . yes #-------------------------------------------------------------------------- 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag FE1 BR1 FE1' 14.0(5) . 1_555 1_555 yes BR3' BR3 FE1 67.7(5) . 1_555 1_555 yes BR3 BR3' FE1 79.5(6) . 1_555 1_555 yes BR3 BR3' FE1' 93.3(9) . 1_555 1_555 yes FE1 BR3' FE1' 13.8(7) . 1_555 1_555 yes BR4' BR4 FE1 119.1(9) . 1_555 1_555 yes BR4' BR4 FE1' 111(1) . 1_555 1_555 yes FE1 BR4 FE1' 7.9(9) . 1_555 1_555 yes BR4 BR4' FE1' 46.2(10) . 1_555 1_555 yes BR1 FE1 BR2 109.8(3) . 1_555 1_555 yes BR1 FE1 BR3 110.4(3) . 1_555 1_555 yes BR1 FE1 BR3' 118.5(5) . 1_555 1_555 yes BR1 FE1 BR4 107.1(3) . 1_555 1_555 yes BR1 FE1 FE1' 87(3) . 1_555 1_555 yes BR2 FE1 BR3 111.0(3) . 1_555 1_555 yes BR2 FE1 BR3' 127.1(5) . 1_555 1_555 yes BR2 FE1 BR4 109.1(3) . 1_555 1_555 yes BR2 FE1 FE1' 100(4) . 1_555 1_555 yes BR3 FE1 BR3' 32.7(4) . 1_555 1_555 yes BR3 FE1 BR4 109.4(3) . 1_555 1_555 yes BR3 FE1 FE1' 133(4) . 1_555 1_555 yes BR3' FE1 BR4 76.8(5) . 1_555 1_555 yes BR3' FE1 FE1' 101(3) . 1_555 1_555 yes BR4 FE1 FE1' 26(3) . 1_555 1_555 yes BR1 FE1' BR3' 109(1) . 1_555 1_555 yes BR1 FE1' BR4 125(1) . 1_555 1_555 yes BR1 FE1' BR4' 117(1) . 1_555 1_555 yes BR1 FE1' FE1 78(3) . 1_555 1_555 yes BR3' FE1' BR4 82(1) . 1_555 1_555 yes BR3' FE1' BR4' 104(1) . 1_555 1_555 yes BR3' FE1' FE1 64(3) . 1_555 1_555 yes BR4 FE1' BR4' 21.9(5) . 1_555 1_555 yes BR4 FE1' FE1 146(4) . 1_555 1_555 yes BR4' FE1' FE1 164(4) . 1_555 1_555 yes C4 S1 C9 103.5(9) . 1_555 1_555 yes C4 S2 C6 97.5(8) . 1_555 1_555 yes C7 S3 C10 102.3(10) . 1_555 1_555 yes C6 S4 C7 97.2(8) . 1_555 1_555 yes C2 S6 C3 97.0(9) . 1_555 1_555 yes C2 S7 C5 93.6(9) . 1_555 1_555 yes C8 S8 C12 94(1) . 1_555 1_555 yes C8 S9 C11 94.8(10) . 1_555 1_555 yes S6 C2 S7 116(1) . 1_555 1_555 yes S6 C2 C6 120(1) . 1_555 1_555 yes S7 C2 C6 122(1) . 1_555 1_555 yes S5 C3 S6 114(1) . 1_555 1_555 yes S5 C3 C5 133(1) . 1_555 1_555 yes S6 C3 C5 111(1) . 1_555 1_555 yes S1 C4 S2 121.7(9) . 1_555 1_555 yes S1 C4 C7 124(1) . 1_555 1_555 yes S2 C4 C7 114(1) . 1_555 1_555 yes S7 C5 C3 120(1) . 1_555 1_555 yes S7 C5 C8 116(1) . 1_555 1_555 yes C3 C5 C8 122(1) . 1_555 1_555 yes S2 C6 S4 113(1) . 1_555 1_555 yes S2 C6 C2 119(1) . 1_555 1_555 yes S4 C6 C2 126(1) . 1_555 1_555 yes S3 C7 S4 124.7(10) . 1_555 1_555 yes S3 C7 C4 117(1) . 1_555 1_555 yes S4 C7 C4 117(1) . 1_555 1_555 yes S8 C8 S9 118(1) . 1_555 1_555 yes S8 C8 C5 117(1) . 1_555 1_555 yes S9 C8 C5 124(1) . 1_555 1_555 yes S9 C11 C12 116(1) . 1_555 1_555 yes S8 C12 C11 115(1) . 1_555 1_555 yes #-------------------------------------------------------------------------- #(CIF file of 2 =B7FeCl4) #-------------------------------------------------------------------------- data_kominami _database_code_CSD 162729 _audit_creation_date 'Sat Oct 21 14:30:10 2000' #-------------------------------------------------------------------------- # CHEMICAL DATA _chemical_formula_sum 'C11 H6 Cl4 Fe S9 ' _chemical_formula_moiety '?' _chemical_formula_weight 624.37 _chemical_melting_point ? #-------------------------------------------------------------------------- # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.222(3) _cell_length_b 7.4915(9) _cell_length_c 18.537(3) _cell_angle_alpha 90 _cell_angle_beta 91.874(6) _cell_angle_gamma 90 _cell_volume 2112.8(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10431 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.2 #-------------------------------------------------------------------------- _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.010 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.963 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.104 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.852 _exptl_absorpt_correction_T_max 0.979 #-------------------------------------------------------------------------- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 18415 _diffrn_reflns_av_R_equivalents 0.080 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9563 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9563 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 #-------------------------------------------------------------------------- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4618 _reflns_number_gt 2025 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1035 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2851 _refine_ls_number_parameters 226 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w ======== 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0125 _refine_diff_density_max 1.01 _refine_diff_density_min -0.77 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Fe' 'Fe' 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #-------------------------------------------------------------------------- # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.11934(7) -0.0290(2) 0.12715(6) 0.0445(4) Uani 1.00 d . . . Cl5 Cl 0.1193(2) -0.1844(4) 0.0281(1) 0.0788(10) Uani 1.00 d . . . Cl6 Cl 0.0546(1) 0.2291(4) 0.1132(1) 0.0641(8) Uani 1.00 d . . . Cl7 Cl 0.0501(2) -0.1749(4) 0.2103(1) 0.0703(9) Uani 1.00 d . . . Cl8 Cl 0.2569(1) 0.0156(4) 0.1616(1) 0.0584(7) Uani 1.00 d . . . S1 S 0.8174(1) 0.0321(3) 0.1544(1) 0.0467(7) Uani 1.00 d . . . S2 S 0.4237(1) 0.4423(3) -0.1823(1) 0.0494(7) Uani 1.00 d . . . S3 S 0.6483(1) -0.0152(4) 0.2790(1) 0.0549(7) Uani 1.00 d . . . S6 S 0.2362(1) 0.4723(3) -0.1427(1) 0.0450(6) Uani 1.00 d . . . S7 S 0.2014(1) 0.3141(3) -0.0048(1) 0.0492(7) Uani 1.00 d . . . S8 S 0.3950(1) 0.2420(3) 0.0339(1) 0.0363(6) Uani 1.00 d . . . S9 S 0.5375(1) 0.2831(3) -0.0664(1) 0.0395(6) Uani 1.00 d . . . S10 S 0.5338(1) 0.0956(3) 0.1560(1) 0.0387(6) Uani 1.00 d . . . S11 S 0.6739(1) 0.1355(3) 0.0548(1) 0.0370(6) Uani 1.00 d . . . C1 C 0.5637(4) 0.155(1) 0.0703(4) 0.029(2) Uani 1.00 d . . . C2 C 0.5044(5) 0.218(1) 0.0181(4) 0.035(2) Uani 1.00 d . . . C3 C 0.6398(5) 0.047(1) 0.1875(4) 0.036(2) Uani 1.00 d . . . C4 C 0.3661(5) 0.336(1) -0.0507(4) 0.032(2) Uani 1.00 d . . . C5 C 0.2775(5) 0.373(1) -0.0654(4) 0.037(2) Uani 1.00 d . . . C6 C 0.4335(5) 0.362(1) -0.0991(4) 0.035(2) Uani 1.00 d . . . C7 C 0.7051(5) 0.0648(10) 0.1410(4) 0.033(2) Uani 1.00 d . . . C8 C 0.7640(5) 0.025(1) 0.2953(4) 0.055(3) Uani 1.00 d . . . C9 C 0.1279(5) 0.459(1) -0.1186(5) 0.052(3) Uani 1.00 d . . . C10 C 0.1112(5) 0.388(1) -0.0549(5) 0.053(3) Uani 1.00 d . . . C11 C 0.8224(5) -0.062(1) 0.2441(4) 0.053(3) Uani 1.00 d . . . H1 H 0.0802 0.5027 -0.1502 0.0620 Uiso 1.00 calc . . . H2 H 0.0517 0.3783 -0.0366 0.0619 Uiso 1.00 calc . . . H3 H 0.7753 0.1534 0.2919 0.0647 Uiso 1.00 calc . . . H4 H 0.7809 -0.0088 0.3439 0.0647 Uiso 1.00 calc . . . H5 H 0.8049 -0.1880 0.2415 0.0620 Uiso 1.00 calc . . . H6 H 0.8821 -0.0614 0.2628 0.0620 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0365(7) 0.0592(9) 0.0379(6) -0.0012(7) -0.0009(5) -0.0036(7) Cl5 0.073(2) 0.102(2) 0.061(2) -0.022(2) 0.008(1) -0.035(2) Cl6 0.053(1) 0.078(2) 0.061(1) 0.021(1) 0.001(1) 0.000(2) Cl7 0.055(1) 0.094(2) 0.063(1) 0.000(2) 0.017(1) 0.015(2) Cl8 0.041(1) 0.074(2) 0.059(1) -0.005(1) -0.009(1) 0.002(1) S1 0.033(1) 0.059(2) 0.047(1) 0.004(1) -0.0068(9) 0.002(1) S2 0.050(1) 0.063(2) 0.035(1) -0.005(1) -0.0045(10) 0.014(1) S3 0.045(1) 0.082(2) 0.037(1) 0.000(1) -0.0092(9) 0.011(1) S6 0.050(1) 0.041(1) 0.042(1) 0.002(1) -0.0177(10) 0.005(1) S7 0.038(1) 0.067(2) 0.042(1) 0.011(1) -0.0033(10) 0.003(1) S8 0.030(1) 0.045(1) 0.0336(10) 0.004(1) -0.0024(8) 0.005(1) S9 0.034(1) 0.046(1) 0.038(1) -0.006(1) -0.0039(9) 0.006(1) S10 0.032(1) 0.049(1) 0.035(1) 0.004(1) -0.0056(9) 0.003(1) S11 0.032(1) 0.041(1) 0.038(1) -0.003(1) -0.0057(9) 0.002(1) C1 0.027(4) 0.032(5) 0.028(4) -0.004(4) -0.002(3) -0.002(4) C2 0.039(4) 0.035(5) 0.032(4) -0.005(4) -0.001(4) -0.009(4) C3 0.034(4) 0.034(5) 0.038(4) 0.000(4) -0.011(3) 0.003(4) C4 0.032(4) 0.033(5) 0.031(4) -0.003(4) -0.007(3) 0.003(4) C5 0.038(5) 0.030(5) 0.041(4) 0.002(4) -0.007(4) 0.002(4) C6 0.036(5) 0.030(5) 0.038(5) -0.004(4) -0.008(4) 0.002(4) C7 0.034(4) 0.023(5) 0.040(4) -0.003(4) -0.013(4) 0.001(4) C8 0.046(5) 0.073(7) 0.045(5) 0.009(6) -0.015(4) -0.003(5) C9 0.045(5) 0.059(7) 0.050(5) 0.015(5) -0.016(4) -0.007(5) C10 0.028(5) 0.068(7) 0.063(6) 0.012(5) 0.001(4) -0.009(6) C11 0.047(5) 0.062(7) 0.048(5) 0.014(5) -0.015(4) -0.001(5) #-------------------------------------------------------------------------- _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #-------------------------------------------------------------------------- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag FE1 CL5 2.174(3) . . yes FE1 CL6 2.182(3) . . yes FE1 CL7 2.188(3) . . yes FE1 CL8 2.194(2) . . yes S1 C7 1.737(7) . . yes S1 C11 1.804(8) . . yes S2 C6 1.659(8) . . yes S3 C3 1.760(7) . . yes S3 C8 1.802(8) . . yes S6 C5 1.714(8) . . yes S6 C9 1.725(9) . . yes S7 C5 1.699(8) . . yes S7 C10 1.723(8) . . yes S8 C2 1.709(8) . . yes S8 C4 1.760(7) . . yes S9 C2 1.733(7) . . yes S9 C6 1.777(7) . . yes S10 C1 1.726(7) . . yes S10 C3 1.737(7) . . yes S11 C1 1.719(7) . . yes S11 C7 1.735(7) . . yes C1 C2 1.383(9) . . yes C3 C7 1.344(10) . . yes C4 C5 1.396(10) . . yes C4 C6 1.398(10) . . yes C8 C11 1.47(1) . . yes C9 C10 1.33(1) . . yes #-------------------------------------------------------------------------- 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag CL5 FE1 CL6 112.8(1) . 1_555 1_555 yes CL5 FE1 CL7 109.9(1) . 1_555 1_555 yes CL5 FE1 CL8 107.5(1) . 1_555 1_555 yes CL6 FE1 CL7 107.5(1) . 1_555 1_555 yes CL6 FE1 CL8 108.8(1) . 1_555 1_555 yes CL7 FE1 CL8 110.37(10) . 1_555 1_555 yes C7 S1 C11 101.5(4) . 1_555 1_555 yes C3 S3 C8 99.1(4) . 1_555 1_555 yes C5 S6 C9 95.0(4) . 1_555 1_555 yes C5 S7 C10 96.2(4) . 1_555 1_555 yes C2 S8 C4 96.1(4) . 1_555 1_555 yes C2 S9 C6 96.9(4) . 1_555 1_555 yes C1 S10 C3 95.4(3) . 1_555 1_555 yes C1 S11 C7 96.4(4) . 1_555 1_555 yes S10 C1 S11 114.9(4) . 1_555 1_555 yes S10 C1 C2 123.1(5) . 1_555 1_555 yes S11 C1 C2 122.0(5) . 1_555 1_555 yes S8 C2 S9 116.0(4) . 1_555 1_555 yes S8 C2 C1 122.2(5) . 1_555 1_555 yes S9 C2 C1 121.7(6) . 1_555 1_555 yes S3 C3 S10 114.7(4) . 1_555 1_555 yes S3 C3 C7 127.7(6) . 1_555 1_555 yes S10 C3 C7 117.6(5) . 1_555 1_555 yes S8 C4 C5 117.8(6) . 1_555 1_555 yes S8 C4 C6 117.4(5) . 1_555 1_555 yes C5 C4 C6 124.8(7) . 1_555 1_555 yes S6 C5 S7 115.2(4) . 1_555 1_555 yes S6 C5 C4 125.2(6) . 1_555 1_555 yes S7 C5 C4 119.6(6) . 1_555 1_555 yes S2 C6 S9 119.3(5) . 1_555 1_555 yes S2 C6 C4 127.0(6) . 1_555 1_555 yes S9 C6 C4 113.5(5) . 1_555 1_555 yes S1 C7 S11 114.4(4) . 1_555 1_555 yes S1 C7 C3 129.8(6) . 1_555 1_555 yes S11 C7 C3 115.8(5) . 1_555 1_555 yes S3 C8 C11 115.2(6) . 1_555 1_555 yes S6 C9 C10 117.7(6) . 1_555 1_555 yes S7 C10 C9 115.9(6) . 1_555 1_555 yes S1 C11 C8 114.4(6) . 1_555 1_555 yes #-------------------------------------------------------------------------- # CIF file 3/3 (CIF file of 2 B7FeBr4) #-------------------------------------------------------------------------- data_tk102701 _database_code_CSD 162730 _audit_creation_date 'Sat Oct 28 14:23:03 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #-------------------------------------------------------------------------- # CHEMICAL DATA _chemical_formula_sum 'C11 H6 Br4 Fe S9 ' _chemical_formula_moiety '?' _chemical_formula_weight 802.17 _chemical_melting_point ? #-------------------------------------------------------------------------- # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.464(1) _cell_length_b 7.4292(4) _cell_length_c 19.085(1) _cell_angle_alpha 90 _cell_angle_beta 92.438(5) _cell_angle_gamma 90 _cell_volume 2190.6(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 11406 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.3 #-------------------------------------------------------------------------- _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.030 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.432 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 8.861 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.482 _exptl_absorpt_correction_T_max 0.767 #-------------------------------------------------------------------------- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 18402 _diffrn_reflns_av_R_equivalents 0.106 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9517 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9517 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 #-------------------------------------------------------------------------- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4789 _reflns_number_gt 1680 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0662 _refine_ls_wR_factor_ref 0.1272 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2536 _refine_ls_number_parameters 226 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w ==== 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0652 _refine_diff_density_max 1.81 _refine_diff_density_min -1.45 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Fe' 'Fe' 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Br' 'Br' -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #-------------------------------------------------------------------------- # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.2323(1) 0.4817(3) -0.16325(9) 0.0544(6) Uani 1.00 d . . . Br2 Br 0.4407(1) 0.2384(3) -0.11301(9) 0.0600(6) Uani 1.00 d . . . Br3 Br 0.4517(1) 0.6737(3) -0.21031(10) 0.0653(7) Uani 1.00 d . . . Br4 Br 0.3813(1) 0.6798(3) -0.02354(9) 0.0740(7) Uani 1.00 d . . . Fe1 Fe 0.3770(1) 0.5187(4) -0.1268(1) 0.0430(7) Uani 1.00 d . . . S1 S 0.1013(2) 0.2565(6) -0.0312(2) 0.040(1) Uani 1.00 d . . . S2 S -0.1708(3) 0.3648(6) -0.0549(2) 0.041(1) Uani 1.00 d . . . S3 S -0.3113(3) 0.4647(7) -0.1536(2) 0.050(1) Uani 1.00 d . . . S4 S -0.0386(3) 0.2204(6) 0.0643(2) 0.046(1) Uani 1.00 d . . . S5 S -0.0337(3) 0.4001(6) -0.1518(2) 0.044(1) Uani 1.00 d . . . S6 S 0.2556(3) 0.0311(6) 0.1423(2) 0.046(1) Uani 1.00 d . . . S7 S 0.2909(3) 0.1839(7) 0.0082(2) 0.051(1) Uani 1.00 d . . . S8 S -0.1450(3) 0.5075(8) -0.2727(2) 0.061(2) Uani 1.00 d . . . S9 S 0.0721(3) 0.0639(7) 0.1781(2) 0.056(1) Uani 1.00 d . . . C1 C -0.2003(9) 0.432(2) -0.1398(8) 0.032(4) Uani 1.00 d . . . C2 C 0.2136(9) 0.130(2) 0.0667(7) 0.035(4) Uani 1.00 d . . . C3 C -0.0638(8) 0.345(2) -0.0692(7) 0.033(4) Uani 1.00 d . . . C4 C -0.1367(9) 0.451(2) -0.1844(8) 0.041(5) Uani 1.00 d . . . C5 C -0.0056(9) 0.287(2) -0.0173(8) 0.040(5) Uani 1.00 d . . . C6 C 0.1273(9) 0.164(2) 0.0508(8) 0.038(5) Uani 1.00 d . . . C7 C 0.063(1) 0.142(2) 0.0976(8) 0.043(5) Uani 1.00 d . . . C8 C 0.378(1) 0.113(3) 0.0604(9) 0.057(6) Uani 1.00 d . . . C9 C 0.362(1) 0.046(3) 0.1206(8) 0.050(6) Uani 1.00 d . . . C10 C -0.316(1) 0.562(3) -0.2398(9) 0.056(6) Uani 1.00 d . . . C11 C -0.256(1) 0.470(3) -0.2912(9) 0.064(6) Uani 1.00 d . . . H1 H 0.4369 0.1261 0.0446 0.0668 Uiso 1.00 calc . . . H2 H 0.4080 0.0042 0.1521 0.0583 Uiso 1.00 calc . . . H3 H -0.3745 0.5625 -0.2584 0.0638 Uiso 1.00 calc . . . H4 H -0.2981 0.6885 -0.2362 0.0638 Uiso 1.00 calc . . . H5 H -0.2717 0.5072 -0.3381 0.0737 Uiso 1.00 calc . . . H6 H -0.2679 0.3415 -0.2886 0.0737 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.0372(10) 0.066(1) 0.059(1) -0.003(1) -0.0074(8) 0.002(1) Br2 0.052(1) 0.074(1) 0.0529(10) 0.022(1) -0.0040(8) -0.005(1) Br3 0.050(1) 0.086(2) 0.061(1) -0.001(1) 0.0161(9) 0.012(1) Br4 0.071(1) 0.095(2) 0.057(1) -0.017(1) 0.0098(10) -0.032(1) Fe1 0.035(1) 0.055(2) 0.038(1) 0.001(1) 0.0011(10) -0.006(1) S1 0.030(2) 0.046(3) 0.045(2) 0.004(2) -0.008(2) 0.003(2) S2 0.032(2) 0.039(3) 0.051(2) -0.002(2) -0.008(2) 0.003(2) S3 0.029(2) 0.059(3) 0.061(3) 0.001(2) -0.005(2) 0.005(3) S4 0.031(2) 0.047(3) 0.059(3) -0.007(2) -0.006(2) 0.007(2) S5 0.026(2) 0.049(3) 0.056(3) 0.004(2) -0.005(2) 0.004(2) S6 0.049(3) 0.040(3) 0.046(2) 0.004(2) -0.016(2) 0.006(2) S7 0.038(2) 0.072(4) 0.044(2) 0.019(3) -0.002(2) 0.009(3) S8 0.042(3) 0.089(4) 0.053(3) -0.002(3) -0.004(2) 0.010(3) S9 0.051(3) 0.069(4) 0.047(3) -0.007(3) -0.005(2) 0.016(3) C1 0.019(8) 0.027(9) 0.049(9) -0.003(8) -0.013(7) -0.003(8) C2 0.040(9) 0.032(9) 0.031(8) 0.008(8) -0.015(7) 0.006(8) C3 0.024(8) 0.033(9) 0.041(9) 0.008(8) -0.011(7) 0.004(8) C4 0.026(9) 0.04(1) 0.052(10) -0.007(8) -0.013(8) 0.008(9) C5 0.027(8) 0.04(1) 0.06(1) 0.001(8) -0.016(8) -0.011(9) C6 0.031(9) 0.04(1) 0.041(9) -0.003(9) -0.015(7) 0.010(9) C7 0.04(1) 0.032(10) 0.06(1) -0.011(9) -0.009(8) 0.003(9) C8 0.04(1) 0.07(1) 0.07(1) 0.02(1) 0.001(9) -0.02(1) C9 0.05(1) 0.06(1) 0.039(9) 0.02(1) -0.014(8) 0.00(1) C10 0.04(1) 0.06(1) 0.06(1) 0.01(1) -0.025(9) 0.01(1) C11 0.06(1) 0.07(1) 0.06(1) 0.01(1) -0.023(9) 0.00(1) #-------------------------------------------------------------------------- _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #-------------------------------------------------------------------------- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 Fe1 2.332(3) . . yes Br2 Fe1 2.314(3) . . yes Br3 Fe1 2.315(3) . . yes Br4 Fe1 2.304(3) . . yes S1 C5 1.70(2) . . yes S1 C6 1.74(1) . . yes S2 C1 1.74(1) . . yes S2 C3 1.69(1) . . yes S3 C1 1.74(1) . . yes S3 C10 1.80(2) . . yes S4 C5 1.73(2) . . yes S4 C7 1.77(2) . . yes S5 C3 1.71(1) . . yes S5 C4 1.73(1) . . yes S6 C2 1.72(1) . . yes S6 C9 1.71(2) . . yes S7 C2 1.72(2) . . yes S7 C8 1.72(2) . . yes S8 C4 1.74(2) . . yes S8 C11 1.75(2) . . yes S9 C7 1.64(2) . . yes C1 C4 1.34(2) . . yes C2 C6 1.38(2) . . yes C3 C5 1.38(2) . . yes C6 C7 1.37(2) . . yes C8 C9 1.29(2) . . yes C10 C11 1.54(2) . . yes #-------------------------------------------------------------------------- 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Fe1 Br2 109.0(1) . 1_555 1_555 yes Br1 Fe1 Br3 110.7(1) . 1_555 1_555 yes Br1 Fe1 Br4 108.0(1) . 1_555 1_555 yes Br2 Fe1 Br3 107.7(1) . 1_555 1_555 yes Br2 Fe1 Br4 111.9(1) . 1_555 1_555 yes Br3 Fe1 Br4 109.5(1) . 1_555 1_555 yes C5 S1 C6 95.7(7) . 1_555 1_555 yes C1 S2 C3 95.4(7) . 1_555 1_555 yes C1 S3 C10 101.1(8) . 1_555 1_555 yes C5 S4 C7 97.2(7) . 1_555 1_555 yes C3 S5 C4 95.8(7) . 1_555 1_555 yes C2 S6 C9 95.8(8) . 1_555 1_555 yes C2 S7 C8 95.7(8) . 1_555 1_555 yes C4 S8 C11 100.8(8) . 1_555 1_555 yes S2 C1 S3 113.5(9) . 1_555 1_555 yes S2 C1 C4 117(1) . 1_555 1_555 yes S3 C1 C4 129(1) . 1_555 1_555 yes S6 C2 S7 113.3(8) . 1_555 1_555 yes S6 C2 C6 126(1) . 1_555 1_555 yes S7 C2 C6 120(1) . 1_555 1_555 yes S2 C3 S5 115.6(7) . 1_555 1_555 yes S2 C3 C5 121(1) . 1_555 1_555 yes S5 C3 C5 122(1) . 1_555 1_555 yes S5 C4 S8 115.5(9) . 1_555 1_555 yes S5 C4 C1 116(1) . 1_555 1_555 yes S8 C4 C1 128(1) . 1_555 1_555 yes S1 C5 S4 115.4(8) . 1_555 1_555 yes S1 C5 C3 122(1) . 1_555 1_555 yes S4 C5 C3 121(1) . 1_555 1_555 yes S1 C6 C2 117(1) . 1_555 1_555 yes S1 C6 C7 119(1) . 1_555 1_555 yes C2 C6 C7 123(1) . 1_555 1_555 yes S4 C7 S9 119(1) . 1_555 1_555 yes S4 C7 C6 112(1) . 1_555 1_555 yes S9 C7 C6 127(1) . 1_555 1_555 yes S7 C8 C9 117(1) . 1_555 1_555 yes S6 C9 C8 117(1) . 1_555 1_555 yes S) C10 C11 113(1) . 1_555 1_555 yes S8 C11 C10 114(1) . 1_555 1_555 yes #--------------------------------------------------------------------------