Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 1927 data_global loop_ _publ_author_name 'Aso, Yoshio' 'Jigami, Tetsuya' 'Kodani, Mie' 'Murakami, Satoshi' 'Otsubo, T' 'Takimiya, Kazuo' _journal_coden_Cambridge 1145 data_(7)2AsF6 _database_code_CSD 154224 #--------------------------------------------------------------------------- #-- _audit_creation_date 'Tue Aug 9 21:31:56 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #--------------------------------------------------------------------------- #-- _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #--------------------------------------------------------------------------- #-- _chemical_compound_source ? _chemical_name_common (BPT-TSF)2AsF6 _chemical_formula_weight 1261.29 _chemical_formula_analytical ? _chemical_formula_sum 'C24 H24 As F6 S4 Se8 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #--------------------------------------------------------------------------- #-- _cell_length_a 7.891(6) _cell_length_b 16.406(5) _cell_length_c 6.629(3) _cell_angle_alpha 96.09(3) _cell_angle_beta 100.43(5) _cell_angle_gamma 87.10(5) _cell_volume 838.8(8) _cell_formula_units_Z 1 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.1 #--------------------------------------------------------------------------- #-- _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #--------------------------------------------------------------------------- #-- _exptl_crystal_description 'rod' _exptl_crystal_colour 'Black' _exptl_crystal_size_max 0.510 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 2.497 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 591.00 _exptl_absorpt_coefficient_mu 9.995 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.578 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #--------------------------------------------------------------------------- #-- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.27 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -4 0 -1 -5 1 -1 -4 1 _diffrn_reflns_number 4190 _reflns_number_total 3906 _reflns_number_gt 2892 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_av_sigmaI/netI 0.029 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 27.65 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.02657 _diffrn_orient_matrix_UB_12 -0.05895 _diffrn_orient_matrix_UB_13 -0.04244 _diffrn_orient_matrix_UB_21 -0.00037 _diffrn_orient_matrix_UB_22 0.00886 _diffrn_orient_matrix_UB_23 -0.14702 _diffrn_orient_matrix_UB_31 0.12615 _diffrn_orient_matrix_UB_32 -0.01441 _diffrn_orient_matrix_UB_33 0.01849 #--------------------------------------------------------------------------- #-- loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; 'Se' 'Se' -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'As' 'As' 0.050 2.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #--------------------------------------------------------------------------- #-- 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_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se(1) Se -0.39783(8) -0.37110(4) -0.80743(9) 0.0412(2) Uani 1.00 d . . . Se(3) Se -0.31575(8) -0.31346(4) -0.33187(9) 0.0427(2) Uani 1.00 d . . . Se(10) Se -0.19766(9) -0.50669(4) -0.23045(9) 0.0458(2) Uani 1.00 d . . . Se(12) Se -0.27227(9) -0.56531(4) -0.70566(9) 0.0442(2) Uani 1.00 d . . . As(19) As 0.0000 0.0000 0.0000 0.0518(3) Uani 1.00 d S . . S(6) S -0.4739(3) -0.1972(1) -0.9196(3) 0.0488(6) Uani 0.89 d P . . S(15) S -0.0826(3) -0.6750(1) -0.1147(3) 0.0537(7) Uani 0.77 d P . . F(20) F 0.1849(7) 0.0394(5) -0.0070(8) 0.165(3) Uani 1.00 d . . . F(21) F 0.0790(6) -0.0270(3) 0.2401(6) 0.095(2) Uani 1.00 d . . . F(22) F 0.0628(10) -0.0891(3) -0.1048(8) 0.166(3) Uani 1.00 d . . . C(2) C -0.3190(7) -0.4005(3) -0.5388(8) 0.034(2) Uani 1.00 d . . . C(4) C -0.3802(7) -0.2324(3) -0.5180(8) 0.037(2) Uani 1.00 d . . . C(5) C -0.4158(7) -0.2580(3) -0.7187(9) 0.037(2) Uani 1.00 d . . . C(7) C -0.4838(9) -0.0971(4) -0.7796(10) 0.053(2) Uani 1.00 d . . . C(8) C -0.3452(9) -0.0864(4) -0.5875(10) 0.053(2) Uani 1.00 d . . . C(9) C -0.3733(7) -0.1410(3) -0.4149(8) 0.059(2) Uani 1.28 d P . . C(11) C -0.2722(7) -0.4778(3) -0.5001(8) 0.038(2) Uani 1.00 d . . . C(13) C -0.1857(7) -0.6430(3) -0.5184(8) 0.038(2) Uani 1.00 d . . . C(14) C -0.1556(7) -0.6177(3) -0.3176(9) 0.037(2) Uani 1.00 d . . . C(16) C -0.039(1) -0.7681(4) -0.250(1) 0.090(3) Uani 1.00 d . . . C(17) C -0.133(1) -0.7938(4) -0.440(1) 0.086(3) Uani 1.00 d . . . C(18) C -0.1668(5) -0.7379(2) -0.6353(6) 0.043(1) Uani 1.62 d P . . 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 Se(1) 0.0580(4) 0.0359(3) 0.0282(3) -0.0005(3) 0.0046(3) 0.0020(3) Se(3) 0.0603(4) 0.0378(3) 0.0280(3) -0.0001(3) 0.0040(3) 0.0018(3) Se(10) 0.0691(5) 0.0378(4) 0.0286(3) 0.0018(3) 0.0043(3) 0.0040(3) Se(12) 0.0654(5) 0.0376(4) 0.0287(3) 0.0021(3) 0.0073(3) 0.0029(3) As(19) 0.0565(6) 0.0456(6) 0.0514(6) -0.0092(5) -0.0041(5) 0.0150(5) S(6) 0.070(1) 0.040(1) 0.035(1) 0.0054(9) 0.0049(9) 0.0110(8) S(15) 0.069(2) 0.047(1) 0.046(1) 0.010(1) 0.008(1) 0.014(1) F(20) 0.106(4) 0.297(9) 0.104(4) -0.111(5) 0.000(4) 0.052(5) F(21) 0.121(4) 0.098(4) 0.058(3) -0.008(3) -0.019(3) 0.034(3) F(22) 0.299(9) 0.093(4) 0.088(4) 0.089(5) 0.015(5) 0.001(3) C(2) 0.040(3) 0.037(3) 0.025(3) -0.001(3) 0.006(2) 0.005(2) C(4) 0.041(3) 0.036(3) 0.033(3) -0.001(3) 0.007(3) 0.005(3) C(5) 0.041(3) 0.029(3) 0.040(3) 0.002(3) 0.005(3) 0.006(3) C(7) 0.069(5) 0.038(4) 0.051(4) 0.005(3) 0.008(4) 0.006(3) C(8) 0.069(5) 0.037(4) 0.052(4) -0.006(3) 0.005(4) 0.008(3) C(9) 0.085(4) 0.035(3) 0.060(4) -0.001(3) 0.017(3) 0.007(3) C(11) 0.048(4) 0.040(3) 0.026(3) -0.002(3) 0.007(3) 0.002(3) C(13) 0.042(3) 0.034(3) 0.035(3) 0.002(3) 0.006(3) 0.005(3) C(14) 0.040(3) 0.033(3) 0.038(3) 0.004(3) 0.006(3) 0.007(3) C(16) 0.154(9) 0.051(5) 0.056(5) 0.033(5) 0.004(5) 0.008(4) C(17) 0.144(8) 0.045(4) 0.056(5) 0.009(5) -0.013(5) 0.004(4) C(18) 0.053(2) 0.029(2) 0.049(2) 0.008(2) 0.012(2) 0.011(2) #--------------------------------------------------------------------------- #-- _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0027(5) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2892 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_number_constraints 2 _refine_ls_R_factor_all 0.0326 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0340 _refine_ls_wR_factor_gt 0.0340 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 3.303 _refine_ls_shift/su_max 0.0200 _refine_ls_shift/su_mean 0.0030 _refine_diff_density_min -0.56 _refine_diff_density_max 0.75 #--------------------------------------------------------------------------- #-- _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 Se(1) C(2) 1.884(5) 1_555 1_555 yes Se(1) C(5) 1.891(5) 1_555 1_555 yes Se(3) C(2) 1.869(5) 1_555 1_555 yes Se(3) C(4) 1.896(5) 1_555 1_555 yes Se(10) C(11) 1.880(5) 1_555 1_555 yes Se(10) C(14) 1.882(5) 1_555 1_555 yes Se(12) C(11) 1.870(5) 1_555 1_555 yes Se(12) C(13) 1.888(5) 1_555 1_555 yes As(19) F(20) 1.635(4) 1_555 1_555 yes As(19) F(20) 1.635(4) 1_555 2_555 yes As(19) F(21) 1.696(4) 1_555 1_555 yes As(19) F(21) 1.696(4) 1_555 2_555 yes As(19) F(22) 1.645(5) 1_555 1_555 yes As(19) F(22) 1.645(5) 1_555 2_555 yes S(6) C(5) 1.728(5) 1_555 1_555 yes S(6) C(7) 1.808(6) 1_555 1_555 yes S(15) C(14) 1.721(5) 1_555 1_555 yes S(15) C(16) 1.743(7) 1_555 1_555 yes C(2) C(11) 1.342(7) 1_555 1_555 yes C(4) C(5) 1.335(7) 1_555 1_555 yes C(4) C(9) 1.582(7) 1_555 1_555 yes C(7) C(8) 1.515(8) 1_555 1_555 yes C(8) C(9) 1.583(7) 1_555 1_555 yes C(13) C(14) 1.329(7) 1_555 1_555 yes C(13) C(18) 1.680(6) 1_555 1_555 yes C(16) C(17) 1.367(10) 1_555 1_555 yes C(17) C(18) 1.647(7) 1_555 1_555 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 C(2) Se(1) C(5) 93.5(2) 1_555 1_555 1_555 yes C(2) Se(3) C(4) 94.5(2) 1_555 1_555 1_555 yes C(11) Se(10) C(14) 93.7(2) 1_555 1_555 1_555 yes C(11) Se(12) C(13) 94.0(2) 1_555 1_555 1_555 yes F(20) As(19) F(20) 180.0 1_555 1_555 2_555 yes F(20) As(19) F(21) 89.9(2) 1_555 1_555 1_555 yes F(20) As(19) F(21) 90.1(2) 1_555 1_555 2_555 yes F(20) As(19) F(22) 91.3(3) 1_555 1_555 1_555 yes F(20) As(19) F(22) 88.7(3) 1_555 1_555 2_555 yes F(20) As(19) F(21) 90.1(2) 2_555 1_555 1_555 yes F(20) As(19) F(21) 89.9(2) 2_555 1_555 2_555 yes F(20) As(19) F(22) 88.7(3) 2_555 1_555 1_555 yes F(20) As(19) F(22) 91.3(3) 2_555 1_555 2_555 yes F(21) As(19) F(21) 180.0 1_555 1_555 2_555 yes F(21) As(19) F(22) 90.9(2) 1_555 1_555 1_555 yes F(21) As(19) F(22) 89.1(2) 1_555 1_555 2_555 yes F(21) As(19) F(22) 89.1(2) 2_555 1_555 1_555 yes F(21) As(19) F(22) 90.9(2) 2_555 1_555 2_555 yes F(22) As(19) F(22) 180.0 1_555 1_555 2_555 yes C(5) S(6) C(7) 100.9(3) 1_555 1_555 1_555 yes C(14) S(15) C(16) 99.9(3) 1_555 1_555 1_555 yes Se(1) C(2) Se(3) 114.4(3) 1_555 1_555 1_555 yes Se(1) C(2) C(11) 122.3(4) 1_555 1_555 1_555 yes Se(3) C(2) C(11) 123.3(4) 1_555 1_555 1_555 yes Se(3) C(4) C(5) 117.6(4) 1_555 1_555 1_555 yes Se(3) C(4) C(9) 114.9(4) 1_555 1_555 1_555 yes C(5) C(4) C(9) 127.4(4) 1_555 1_555 1_555 yes Se(1) C(5) S(6) 113.4(3) 1_555 1_555 1_555 yes Se(1) C(5) C(4) 119.8(4) 1_555 1_555 1_555 yes S(6) C(5) C(4) 126.8(4) 1_555 1_555 1_555 yes S(6) C(7) C(8) 112.9(4) 1_555 1_555 1_555 yes C(7) C(8) C(9) 112.7(5) 1_555 1_555 1_555 yes C(4) C(9) C(8) 106.3(4) 1_555 1_555 1_555 yes Se(10) C(11) Se(12) 114.4(3) 1_555 1_555 1_555 yes Se(10) C(11) C(2) 121.9(4) 1_555 1_555 1_555 yes Se(12) C(11) C(2) 123.7(4) 1_555 1_555 1_555 yes Se(12) C(13) C(14) 118.5(4) 1_555 1_555 1_555 yes Se(12) C(13) C(18) 112.6(3) 1_555 1_555 1_555 yes C(14) C(13) C(18) 128.9(4) 1_555 1_555 1_555 yes Se(10) C(14) S(15) 112.5(3) 1_555 1_555 1_555 yes Se(10) C(14) C(13) 119.4(4) 1_555 1_555 1_555 yes S(15) C(14) C(13) 128.1(4) 1_555 1_555 1_555 yes S(15) C(16) C(17) 122.3(6) 1_555 1_555 1_555 yes C(16) C(17) C(18) 123.4(6) 1_555 1_555 1_555 yes C(13) C(18) C(17) 102.2(4) 1_555 1_555 1_555 yes #--------------------------------------------------------------------------- #-- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Se(3) S(6) 3.543(2) 1_555 1_556 ? F(20) C(7) 3.194(8) 1_555 2_554 ? F(20) C(9) 3.252(8) 1_555 2_555 ? F(20) C(8) 3.343(8) 1_555 2_554 ? F(20) C(7) 3.581(9) 1_555 1_656 ? F(21) C(8) 3.310(8) 1_555 2_555 ? F(21) C(17) 3.321(7) 1_555 2_545 ? F(21) C(16) 3.392(8) 1_555 2_545 ? F(22) C(18) 3.308(6) 1_555 2_544 ? F(22) C(16) 3.514(9) 1_555 2_545 ? F(22) C(17) 3.525(9) 1_555 2_544 ? #--------------------------------------------------------------------------- #-- _publ_contact_author_name ' Kazuo Takimiya ' _publ_contact_author_address ; Department of Applied Chemistry, Faculty of Engineering, Hiroshima University, Kagamiyama, 739-8527 Japan ; _publ_contact_author_email ' ktakimi@hiroshima-u.ac.jp' # _publ_contact_author_fax ' +81-824-22-7191 ' _publ_contact_author_phone ' +81-824-24-7734' _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 ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; #loop_ #_publ_author_name #_publ_author_footnote #_publ_author_address' FIRST AUTHORS NAME ' #; #FIRST AUTHORS ADDRESS #; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _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 ; #===END data_(7)4 _database_code_CSD 154225 #--------------------------------------------------------------------------- #-- _audit_creation_date 'Tue Aug 9 21:32:19 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #--------------------------------------------------------------------------- #-- _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #--------------------------------------------------------------------------- #-- _chemical_compound_source ? _chemical_name_common (BPT-TSF)2-FeCl4 _chemical_formula_weight 1270.03 _chemical_formula_analytical ? _chemical_formula_sum 'C24 H24 Cl4 Fe S4 Se8 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #--------------------------------------------------------------------------- #-- _cell_length_a 11.731(4) _cell_length_b 35.41(2) _cell_length_c 8.609(3) _cell_angle_alpha 90.03(4) _cell_angle_beta 89.99(3) _cell_angle_gamma 90.06(4) _cell_volume 3576(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.3 _cell_measurement_theta_max 15.1 #--------------------------------------------------------------------------- #-- _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a ' _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z #--------------------------------------------------------------------------- #-- _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 2.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2392.00 _exptl_absorpt_coefficient_mu 9.117 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.184 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #--------------------------------------------------------------------------- #-- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.14 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 1 3 3 1 3 2 1 _diffrn_reflns_number 4163 _reflns_number_total 4163 _reflns_number_gt 2464 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.080 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 27.61 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.05080 _diffrn_orient_matrix_UB_12 0.01870 _diffrn_orient_matrix_UB_13 -0.05287 _diffrn_orient_matrix_UB_21 -0.05930 _diffrn_orient_matrix_UB_22 0.02000 _diffrn_orient_matrix_UB_23 0.01390 _diffrn_orient_matrix_UB_31 0.03420 _diffrn_orient_matrix_UB_32 0.00700 _diffrn_orient_matrix_UB_33 0.10254 #--------------------------------------------------------------------------- #-- loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; 'Se' 'Se' -0.093 2.226 ;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) ; #--------------------------------------------------------------------------- #-- 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_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se(1) Se -0.0194(1) 0.47271(4) 0.7307(2) 0.0480(5) Uani 1.00 d . . . Se(3) Se -0.2151(1) 0.49161(4) 0.9727(2) 0.0499(5) Uani 1.00 d . . . Se(10) Se 0.0487(1) 0.56594(5) 0.7099(2) 0.0493(5) Uani 1.00 d . . . Se(12) Se -0.1487(1) 0.58429(5) 0.9489(2) 0.0530(5) Uani 1.00 d . . . Fe(19) Fe 0.1561(3) 0.2500 -0.2937(4) 0.059(1) Uani 1.00 d S . . Cl(20) Cl 0.0492(4) 0.1998(1) -0.3050(6) 0.090(2) Uani 1.00 d . . . Cl(21) Cl 0.2535(5) 0.2500 -0.0771(9) 0.094(3) Uani 1.00 d S . . Cl(22) Cl 0.2697(7) 0.2500 -0.4943(10) 0.123(4) Uani 1.00 d S . . S(6) S -0.0818(5) 0.3907(2) 0.7223(8) 0.066(2) Uani 0.73 d P . . S(15) S 0.0947(4) 0.6497(2) 0.6495(6) 0.062(2) Uani 0.84 d P . . C(2) C -0.100(1) 0.5089(4) 0.847(2) 0.037(4) Uani 1.00 d . . . C(4) C -0.199(1) 0.4392(4) 0.898(2) 0.043(4) Uani 1.00 d . . . C(5) C -0.116(1) 0.4339(4) 0.798(2) 0.036(4) Uani 1.00 d . . . C(7) C -0.192(1) 0.3625(4) 0.782(2) 0.067(6) Uani 1.00 d . . . C(8) C -0.234(1) 0.3691(5) 0.933(2) 0.085(7) Uani 1.00 d . . . C(9) C -0.2952(6) 0.4120(2) 0.9809(9) 0.047(3) Uani 1.73 d P . . C(11) C -0.0693(10) 0.5457(5) 0.836(2) 0.046(5) Uani 1.00 d . . . C(13) C -0.069(1) 0.6256(5) 0.856(2) 0.052(5) Uani 1.00 d . . . C(14) C 0.013(1) 0.6174(4) 0.750(2) 0.054(5) Uani 1.00 d . . . C(16) C 0.046(2) 0.6929(5) 0.724(2) 0.083(7) Uani 1.00 d . . . C(17) C -0.045(2) 0.6957(5) 0.813(3) 0.18(1) Uani 1.00 d . . . C(18) C -0.111(1) 0.6669(3) 0.913(2) 0.088(5) Uani 1.44 d P . . 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 Se(1) 0.0462(9) 0.0455(9) 0.0521(10) 0.0015(8) 0.0111(8) -0.0078(9) Se(3) 0.0426(9) 0.050(1) 0.057(1) 0.0046(8) 0.0086(8) -0.0081(9) Se(10) 0.0501(9) 0.0452(10) 0.053(1) 0.0035(8) 0.0073(9) -0.0037(9) Se(12) 0.0497(9) 0.047(1) 0.062(1) 0.0041(8) 0.0079(9) -0.0121(9) Fe(19) 0.060(2) 0.054(2) 0.063(2) 0.0000 0.011(2) 0.0000 Cl(20) 0.098(4) 0.070(3) 0.102(4) -0.022(3) -0.002(4) 0.001(3) Cl(21) 0.078(5) 0.104(6) 0.100(6) 0.0000 -0.020(5) 0.0000 Cl(22) 0.138(7) 0.112(7) 0.118(7) 0.0000 0.075(6) 0.0000 S(6) 0.067(4) 0.053(4) 0.078(5) -0.006(3) 0.010(4) -0.011(4) S(15) 0.075(4) 0.047(4) 0.064(4) -0.011(3) 0.017(3) 0.002(3) C(2) 0.047(8) 0.026(8) 0.039(8) -0.007(7) 0.001(7) -0.012(7) C(4) 0.039(8) 0.036(9) 0.054(10) 0.007(7) -0.009(8) -0.003(8) C(5) 0.039(7) 0.030(8) 0.041(9) 0.001(6) -0.008(7) -0.015(7) C(7) 0.10(1) 0.028(8) 0.07(1) -0.011(9) 0.03(1) -0.010(9) C(8) 0.09(1) 0.09(2) 0.08(1) -0.03(1) 0.01(1) 0.01(1) C(9) 0.043(5) 0.054(6) 0.044(5) -0.006(4) 0.000(4) -0.006(5) C(11) 0.025(7) 0.08(1) 0.034(9) 0.000(8) -0.002(7) 0.002(9) C(13) 0.040(9) 0.06(1) 0.05(1) 0.000(8) -0.019(8) -0.007(9) C(14) 0.055(10) 0.06(1) 0.046(9) 0.012(9) -0.014(8) -0.004(10) C(16) 0.10(2) 0.06(1) 0.09(2) -0.02(1) 0.03(1) -0.01(1) C(17) 0.24(3) 0.02(1) 0.29(4) 0.00(2) 0.17(3) 0.02(2) C(18) 0.09(1) 0.051(9) 0.12(1) 0.018(7) -0.011(9) -0.040(9) #--------------------------------------------------------------------------- #-- _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2464 _refine_ls_number_parameters 193 _refine_ls_number_restraints 0 _refine_ls_number_constraints 2 _refine_ls_R_factor_all 0.0671 _refine_ls_R_factor_gt 0.0671 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0550 _refine_ls_wR_factor_gt 0.0550 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 4.389 _refine_ls_shift/su_max 0.2650 _refine_ls_shift/su_mean 0.0050 _refine_diff_density_min -1.10 _refine_diff_density_max 1.01 #--------------------------------------------------------------------------- #-- _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 Se(1) Se(3) 3.171(2) 1_555 1_555 yes Se(1) Se(10) 3.401(2) 1_555 1_555 yes Se(1) S(6) 2.997(6) 1_555 1_555 yes Se(1) C(2) 1.88(1) 1_555 1_555 yes Se(1) C(4) 2.81(1) 1_555 1_555 yes Se(1) C(5) 1.87(1) 1_555 1_555 yes Se(1) C(11) 2.80(2) 1_555 1_555 yes Se(3) Se(12) 3.379(2) 1_555 1_555 yes Se(3) C(2) 1.84(1) 1_555 1_555 yes Se(3) C(4) 1.97(1) 1_555 1_555 yes Se(3) C(5) 2.79(1) 1_555 1_555 yes Se(3) C(9) 2.972(9) 1_555 1_555 yes Se(3) C(11) 2.82(1) 1_555 1_555 yes Se(10) Se(12) 3.165(2) 1_555 1_555 yes Se(10) S(15) 3.058(6) 1_555 1_555 yes Se(10) C(2) 2.91(1) 1_555 1_555 yes Se(10) C(9) 3.654(8) 1_555 4_464 yes Se(10) C(11) 1.90(1) 1_555 1_555 yes Se(10) C(13) 2.82(2) 1_555 1_555 yes Se(10) C(14) 1.90(1) 1_555 1_555 yes Se(12) C(2) 2.87(1) 1_555 1_555 yes Se(12) C(11) 1.92(1) 1_555 1_555 yes Se(12) C(13) 1.91(2) 1_555 1_555 yes Se(12) C(14) 2.81(2) 1_555 1_555 yes Se(12) C(18) 2.97(1) 1_555 1_555 yes Fe(19) Cl(20) 2.177(5) 1_555 1_555 yes Fe(19) Cl(20) 2.179(5) 1_555 7_555 yes Fe(19) Cl(21) 2.188(8) 1_555 1_555 yes Fe(19) Cl(22) 2.180(8) 1_555 1_555 yes Cl(20) Cl(20) 3.555(10) 1_555 7_555 yes Cl(20) Cl(21) 3.570(7) 1_555 1_555 yes Cl(20) Cl(22) 3.536(7) 1_555 1_555 yes Cl(20) S(6) 3.559(7) 1_555 7_554 yes Cl(20) C(7) 3.76(2) 1_555 2_555 yes Cl(20) C(7) 3.66(2) 1_555 7_554 yes Cl(20) C(8) 3.69(2) 1_555 2_555 yes Cl(20) C(18) 3.65(1) 1_555 3_546 yes Cl(21) Cl(22) 3.60(1) 1_555 1_555 yes Cl(21) C(18) 3.67(1) 1_555 3_546 yes Cl(21) C(18) 3.67(1) 1_555 5_566 yes S(6) S(15) 3.507(8) 1_555 5_566 yes S(6) C(4) 2.67(1) 1_555 1_555 yes S(6) C(5) 1.71(1) 1_555 1_555 yes S(6) C(7) 1.71(2) 1_555 1_555 yes S(6) C(8) 2.66(2) 1_555 1_555 yes S(6) C(9) 3.434(10) 1_555 1_555 yes S(15) C(13) 2.75(2) 1_555 1_555 yes S(15) C(14) 1.72(2) 1_555 1_555 yes S(15) C(16) 1.76(2) 1_555 1_555 yes S(15) C(17) 2.70(2) 1_555 1_555 yes S(15) C(18) 3.37(1) 1_555 1_555 yes S(15) C(18) 3.54(1) 1_555 8_556 yes C(2) C(2) 3.58(3) 1_555 5_567 yes C(2) C(4) 2.76(2) 1_555 1_555 yes C(2) C(5) 2.69(2) 1_555 1_555 yes C(2) C(11) 1.36(2) 1_555 1_555 yes C(4) C(5) 1.31(2) 1_555 1_555 yes C(4) C(7) 2.89(2) 1_555 1_555 yes C(4) C(8) 2.54(2) 1_555 1_555 yes C(4) C(9) 1.65(1) 1_555 1_555 yes C(5) C(7) 2.68(2) 1_555 1_555 yes C(5) C(8) 2.92(2) 1_555 1_555 yes C(5) C(9) 2.74(1) 1_555 1_555 yes C(7) C(8) 1.41(2) 1_555 1_555 yes C(7) C(9) 2.73(2) 1_555 1_555 yes C(8) C(9) 1.73(2) 1_555 1_555 yes C(9) C(11) 3.76(2) 1_555 4_465 yes C(9) C(14) 3.61(2) 1_555 4_465 yes C(11) C(13) 2.83(2) 1_555 1_555 yes C(11) C(14) 2.81(2) 1_555 1_555 yes C(13) C(14) 1.36(2) 1_555 1_555 yes C(13) C(16) 2.96(2) 1_555 1_555 yes C(13) C(17) 2.53(2) 1_555 1_555 yes C(13) C(18) 1.62(2) 1_555 1_555 yes C(14) C(16) 2.71(2) 1_555 1_555 yes C(14) C(17) 2.91(2) 1_555 1_555 yes C(14) C(18) 2.68(2) 1_555 1_555 yes C(16) C(17) 1.31(2) 1_555 1_555 yes C(16) C(18) 2.62(2) 1_555 1_555 yes C(17) C(18) 1.54(2) 1_555 1_555 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 #--------------------------------------------------------------------------- #-- loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se(1) Se(3) Se(12) C(2) 0.0(5) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) Se(12) C(11) -0.8(4) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) Se(12) C(13) 10.0(8) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) Se(12) C(14) 4.4(4) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) Se(12) C(18) 110(2) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(2) C(2) -86.0(8) 1_555 1_555 1_555 5_567 yes Se(1) Se(3) C(2) C(4) 4.6(8) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(2) C(5) 3.5(5) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(2) C(11) -178(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(4) C(5) -0.3(9) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(4) C(7) -126(11) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(4) C(8) 158(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(4) C(9) 179.3(9) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(5) C(7) -176.2(10) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(5) C(8) 170.5(7) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(5) C(9) 179.3(5) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(9) C(11) 163.8(2) 1_555 1_555 1_555 4_465 yes Se(1) Se(3) C(9) C(14) 173.7(4) 1_555 1_555 1_555 4_465 yes Se(1) Se(3) C(11) C(13) 174.5(8) 1_555 1_555 1_555 1_555 yes Se(1) Se(3) C(11) C(14) 167(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) Se(12) C(2) 0.2(3) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) Se(12) C(11) 0.9(7) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) Se(12) C(13) -173.9(4) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) Se(12) C(14) -172.8(5) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) Se(12) C(18) -174.4(3) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) S(15) C(13) 105.7(9) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) S(15) C(14) 104(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) S(15) C(16) 110(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) S(15) C(17) 104(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) S(15) C(18) 106.4(9) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) S(15) C(18) -110.4(9) 1_555 1_555 1_555 8_556 yes Se(1) Se(10) C(2) C(2) 86.7(6) 1_555 1_555 1_555 5_567 yes Se(1) Se(10) C(2) C(4) -7(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(2) C(5) -4.0(4) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(2) C(11) 179(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(11) C(13) -175.6(5) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(11) C(14) -173.3(5) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(13) C(14) -170(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(13) C(16) -172.9(4) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(13) C(17) -169.4(10) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(13) C(18) -175(3) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(14) C(16) -170(1) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(14) C(17) -14(59) 1_555 1_555 1_555 1_555 yes Se(1) Se(10) C(14) C(18) 18(1) 1_555 1_555 1_555 1_555 yes Se(1) S(6) S(15) C(14) 20.2(6) 1_555 1_555 5_566 5_566 yes Se(1) S(6) S(15) C(16) 136.8(8) 1_555 1_555 5_566 5_566 yes Se(1) S(6) C(4) C(5) 2(1) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(4) C(7) 172.1(7) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(4) C(8) -169.4(6) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(4) C(9) -179.6(8) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(5) C(7) 173.0(8) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(5) C(8) -169.7(8) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(5) C(9) -177.9(9) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(7) C(8) -44(2) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(7) C(9) -15(1) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(8) C(9) 19.7(9) 1_555 1_555 1_555 1_555 yes Se(1) S(6) C(9) C(11) -48.1(10) 1_555 1_555 1_555 4_465 yes Se(1) S(6) C(9) C(14) -168.6(7) 1_555 1_555 1_555 4_465 yes Se(1) C(2) C(2) Se(1) -180.0 1_555 1_555 5_567 5_567 yes Se(1) C(2) C(2) Se(3) 62.8(7) 1_555 1_555 5_567 5_567 yes Se(1) C(2) C(2) C(11) -60(1) 1_555 1_555 5_567 5_567 yes Se(1) C(2) C(4) C(5) -2.0(8) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(4) C(7) -9(1) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(4) C(8) 31(2) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(4) C(9) 179(1) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(5) C(7) -163(2) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(5) C(8) 166(1) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(5) C(9) 177.8(6) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(11) C(13) 164(2) 1_555 1_555 1_555 1_555 yes Se(1) C(2) C(11) C(14) 23(5) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(5) C(7) -177(1) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(5) C(8) 169.1(9) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(5) C(9) 178.9(9) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(7) C(8) 152(1) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(7) C(9) 178.6(8) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(8) C(9) -177(1) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(9) C(11) 159(3) 1_555 1_555 1_555 4_465 yes Se(1) C(4) C(9) C(14) 162(2) 1_555 1_555 1_555 4_465 yes Se(1) C(5) C(7) C(8) 159(1) 1_555 1_555 1_555 1_555 yes Se(1) C(5) C(7) C(9) -176(1) 1_555 1_555 1_555 1_555 yes Se(1) C(5) C(8) C(9) 118(4) 1_555 1_555 1_555 1_555 yes Se(1) C(5) C(9) C(11) -19(1) 1_555 1_555 1_555 4_465 yes Se(1) C(5) C(9) C(14) -80(5) 1_555 1_555 1_555 4_465 yes Se(1) C(11) C(13) C(14) -9(1) 1_555 1_555 1_555 1_555 yes Se(1) C(11) C(13) C(16) -8(2) 1_555 1_555 1_555 1_555 yes Se(1) C(11) C(13) C(17) 8(4) 1_555 1_555 1_555 1_555 yes Se(1) C(11) C(13) C(18) 167(1) 1_555 1_555 1_555 1_555 yes Se(1) C(11) C(14) C(16) 173(2) 1_555 1_555 1_555 1_555 yes Se(1) C(11) C(14) C(17) 170(1) 1_555 1_555 1_555 1_555 yes Se(1) C(11) C(14) C(18) 174.8(6) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(2) C(2) -89.2(6) 1_555 1_555 1_555 5_567 yes Se(3) Se(12) C(2) C(4) 4.6(4) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(2) C(5) 10(1) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(2) C(11) -178(1) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(11) C(13) 174.9(5) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(11) C(14) 175.5(5) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(13) C(14) -10(1) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(13) C(16) 175(11) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(13) C(17) 163(1) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(13) C(18) 169.2(5) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(14) C(16) 174.4(6) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(14) C(17) 171.1(6) 1_555 1_555 1_555 1_555 yes Se(3) Se(12) C(14) C(18) 173.6(3) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(2) Se(3) 180.0 1_555 1_555 5_567 5_567 yes Se(3) C(2) C(2) C(11) 56(1) 1_555 1_555 5_567 5_567 yes Se(3) C(2) C(4) C(5) -177(1) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(4) C(7) 174(1) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(4) C(8) -144(2) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(4) C(9) 4(1) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(5) C(7) 20(2) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(5) C(8) -9(1) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(5) C(9) 2.2(5) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(11) C(13) -16(4) 1_555 1_555 1_555 1_555 yes Se(3) C(2) C(11) C(14) -157(3) 1_555 1_555 1_555 1_555 yes Se(3) C(4) C(5) C(7) -176.5(8) 1_555 1_555 1_555 1_555 yes Se(3) C(4) C(5) C(8) 169(1) 1_555 1_555 1_555 1_555 yes Se(3) C(4) C(5) C(9) 179(2) 1_555 1_555 1_555 1_555 yes Se(3) C(4) C(7) C(8) -81(11) 1_555 1_555 1_555 1_555 yes Se(3) C(4) C(7) C(9) -55(11) 1_555 1_555 1_555 1_555 yes Se(3) C(4) C(8) C(9) 29(1) 1_555 1_555 1_555 1_555 yes Se(3) C(4) C(9) C(11) -16.6(9) 1_555 1_555 1_555 4_465 yes Se(3) C(4) C(9) C(14) -13(2) 1_555 1_555 1_555 4_465 yes Se(3) C(5) C(7) C(8) -28(1) 1_555 1_555 1_555 1_555 yes Se(3) C(5) C(7) C(9) -4.7(6) 1_555 1_555 1_555 1_555 yes Se(3) C(5) C(8) C(9) 13.8(7) 1_555 1_555 1_555 1_555 yes Se(3) C(5) C(9) C(11) -21.1(5) 1_555 1_555 1_555 4_465 yes Se(3) C(5) C(9) C(14) -82(5) 1_555 1_555 1_555 4_465 yes Se(3) C(9) C(11) Se(10) 123.0(5) 1_555 1_555 4_465 4_465 yes Se(3) C(9) C(11) Se(12) -122.1(4) 1_555 1_555 4_465 4_465 yes Se(3) C(9) C(11) C(2) -0.2(9) 1_555 1_555 4_465 4_465 yes Se(3) C(9) C(14) Se(10) 30.0(6) 1_555 1_555 4_465 4_465 yes Se(3) C(9) C(14) S(15) 142.6(5) 1_555 1_555 4_465 4_465 yes Se(3) C(9) C(14) C(13) -90.1(10) 1_555 1_555 4_465 4_465 yes Se(3) C(11) C(13) C(14) -174.5(9) 1_555 1_555 1_555 1_555 yes Se(3) C(11) C(13) C(16) -173.7(8) 1_555 1_555 1_555 1_555 yes Se(3) C(11) C(13) C(17) -156(3) 1_555 1_555 1_555 1_555 yes Se(3) C(11) C(13) C(18) 2(2) 1_555 1_555 1_555 1_555 yes Se(3) C(11) C(14) C(16) 9(3) 1_555 1_555 1_555 1_555 yes Se(3) C(11) C(14) C(17) 6(2) 1_555 1_555 1_555 1_555 yes Se(3) C(11) C(14) C(18) 10(1) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(2) C(2) 90.1(5) 1_555 1_555 1_555 5_567 yes Se(10) Se(12) C(2) C(4) -176.0(9) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(2) C(5) -169(2) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(2) C(11) 0(1) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(11) C(13) -4.6(7) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(11) C(14) -4.0(5) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(13) C(14) 1.6(9) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(13) C(16) -172(12) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(13) C(17) 175(2) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(13) C(18) -178(1) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(14) C(16) -177(1) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(14) C(17) 179.5(9) 1_555 1_555 1_555 1_555 yes Se(10) Se(12) C(14) C(18) -178.0(7) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(13) C(14) -1(1) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(13) C(16) 176.9(7) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(13) C(17) -178.5(9) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(13) C(18) 178.6(8) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(14) C(16) 176.3(9) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(14) C(17) -179(1) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(14) C(18) 178(1) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(16) C(17) -13(2) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(16) C(18) -4(1) 1_555 1_555 1_555 1_555 yes Se(10) S(15) C(17) C(18) 4(1) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(2) C(11) -148.4(7) 1_555 1_555 5_567 5_567 yes Se(10) C(2) C(4) C(5) 6(1) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(4) C(7) -1(2) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(4) C(8) 39(3) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(4) C(9) -171(1) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(5) C(7) -158(2) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(5) C(8) 171.8(7) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(5) C(9) -176.5(5) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(11) C(13) 164(4) 1_555 1_555 1_555 1_555 yes Se(10) C(2) C(11) C(14) 22(3) 1_555 1_555 1_555 1_555 yes Se(10) C(11) C(13) C(14) 3.3(8) 1_555 1_555 1_555 1_555 yes Se(10) C(11) C(13) C(16) 4(1) 1_555 1_555 1_555 1_555 yes Se(10) C(11) C(13) C(17) 21(3) 1_555 1_555 1_555 1_555 yes Se(10) C(11) C(13) C(18) -179(2) 1_555 1_555 1_555 1_555 yes Se(10) C(11) C(14) C(16) -177(2) 1_555 1_555 1_555 1_555 yes Se(10) C(11) C(14) C(17) 179(1) 1_555 1_555 1_555 1_555 yes Se(10) C(11) C(14) C(18) -176.1(8) 1_555 1_555 1_555 1_555 yes Se(10) C(13) C(14) C(16) -177(1) 1_555 1_555 1_555 1_555 yes Se(10) C(13) C(14) C(17) 179(1) 1_555 1_555 1_555 1_555 yes Se(10) C(13) C(14) C(18) -177.9(10) 1_555 1_555 1_555 1_555 yes Se(10) C(13) C(16) C(17) 173(1) 1_555 1_555 1_555 1_555 yes Se(10) C(13) C(16) C(18) -179.0(9) 1_555 1_555 1_555 1_555 yes Se(10) C(13) C(17) C(18) -176(1) 1_555 1_555 1_555 1_555 yes Se(10) C(14) C(16) C(17) 179(2) 1_555 1_555 1_555 1_555 yes Se(10) C(14) C(16) C(18) -174(1) 1_555 1_555 1_555 1_555 yes Se(10) C(14) C(17) C(18) 33(59) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(2) C(11) 145.2(7) 1_555 1_555 5_567 5_567 yes Se(12) C(2) C(4) C(5) 175.8(9) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(4) C(7) 168.2(8) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(4) C(8) -151(2) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(4) C(9) -2(2) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(5) C(7) 9(4) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(5) C(8) -20(2) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(5) C(9) -9(2) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(11) C(13) -14(2) 1_555 1_555 1_555 1_555 yes Se(12) C(2) C(11) C(14) -155(5) 1_555 1_555 1_555 1_555 yes Se(12) C(11) C(13) C(14) 178(1) 1_555 1_555 1_555 1_555 yes Se(12) C(11) C(13) C(16) 179(1) 1_555 1_555 1_555 1_555 yes Se(12) C(11) C(13) C(17) -163(3) 1_555 1_555 1_555 1_555 yes Se(12) C(11) C(13) C(18) -4(2) 1_555 1_555 1_555 1_555 yes Se(12) C(11) C(14) C(16) -2(2) 1_555 1_555 1_555 1_555 yes Se(12) C(11) C(14) C(17) -6(1) 1_555 1_555 1_555 1_555 yes Se(12) C(11) C(14) C(18) -1.6(5) 1_555 1_555 1_555 1_555 yes Se(12) C(13) C(14) C(16) -179.6(9) 1_555 1_555 1_555 1_555 yes Se(12) C(13) C(14) C(17) 176(1) 1_555 1_555 1_555 1_555 yes Se(12) C(13) C(14) C(18) 179(2) 1_555 1_555 1_555 1_555 yes Se(12) C(13) C(16) C(17) -13(12) 1_555 1_555 1_555 1_555 yes Se(12) C(13) C(16) C(18) -6(11) 1_555 1_555 1_555 1_555 yes Se(12) C(13) C(17) C(18) 9(2) 1_555 1_555 1_555 1_555 yes Se(12) C(14) C(16) C(17) -7(1) 1_555 1_555 1_555 1_555 yes Se(12) C(14) C(16) C(18) -0.8(7) 1_555 1_555 1_555 1_555 yes Se(12) C(14) C(17) C(18) 4(1) 1_555 1_555 1_555 1_555 yes Fe(19) Cl(20) Cl(21) Cl(22) -34.9(2) 1_555 1_555 1_555 1_555 yes Fe(19) Cl(20) Cl(21) C(18) 172.6(4) 1_555 1_555 1_555 3_546 yes Fe(19) Cl(20) Cl(21) C(18) 73.0(3) 1_555 1_555 1_555 5_566 yes Fe(19) Cl(21) C(18) C(13) -93(4) 1_555 1_555 5_566 5_566 yes Fe(19) Cl(21) C(18) C(17) 102(1) 1_555 1_555 5_566 5_566 yes Cl(20) Cl(20) Fe(19) Cl(21) -120.6(3) 1_555 7_555 1_555 1_555 yes Cl(20) Cl(20) Fe(19) Cl(22) 118.2(4) 1_555 7_555 1_555 1_555 yes Cl(20) Cl(21) C(18) C(13) -126(4) 1_555 1_555 5_566 5_566 yes Cl(20) Cl(21) C(18) C(17) 69(1) 1_555 1_555 5_566 5_566 yes Cl(21) C(18) C(13) C(14) -168(3) 1_555 5_566 5_566 5_566 yes Cl(21) C(18) C(17) C(16) -168(3) 1_555 5_566 5_566 5_566 yes S(6) S(15) C(14) C(13) 135(1) 1_555 5_566 5_566 5_566 yes S(6) S(15) C(16) C(17) -105(2) 1_555 5_566 5_566 5_566 yes S(6) C(4) C(5) C(7) 6.2(9) 1_555 1_555 1_555 1_555 yes S(6) C(4) C(5) C(8) -7(1) 1_555 1_555 1_555 1_555 yes S(6) C(4) C(5) C(9) 2(2) 1_555 1_555 1_555 1_555 yes S(6) C(4) C(7) C(8) 145(1) 1_555 1_555 1_555 1_555 yes S(6) C(4) C(7) C(9) 171.2(9) 1_555 1_555 1_555 1_555 yes S(6) C(4) C(8) C(9) -165.2(10) 1_555 1_555 1_555 1_555 yes S(6) C(4) C(9) C(11) 161.7(4) 1_555 1_555 1_555 4_465 yes S(6) C(4) C(9) C(14) 164(1) 1_555 1_555 1_555 4_465 yes S(6) C(5) C(7) C(8) 146(1) 1_555 1_555 1_555 1_555 yes S(6) C(5) C(7) C(9) 169.7(9) 1_555 1_555 1_555 1_555 yes S(6) C(5) C(8) C(9) -165.8(9) 1_555 1_555 1_555 1_555 yes S(6) C(5) C(9) C(11) 156.6(5) 1_555 1_555 1_555 4_465 yes S(6) C(5) C(9) C(14) 95(5) 1_555 1_555 1_555 4_465 yes S(6) C(7) C(8) C(9) 62(1) 1_555 1_555 1_555 1_555 yes S(6) C(7) C(9) C(11) -129(1) 1_555 1_555 1_555 4_465 yes S(6) C(7) C(9) C(14) -167.7(6) 1_555 1_555 1_555 4_465 yes S(6) C(8) C(9) C(11) -149.8(6) 1_555 1_555 1_555 4_465 yes S(6) C(8) C(9) C(14) 176.8(5) 1_555 1_555 1_555 4_465 yes S(6) C(9) C(11) C(2) 48(1) 1_555 1_555 4_465 4_465 yes S(6) C(9) C(14) S(15) -51(1) 1_555 1_555 4_465 4_465 yes S(6) C(9) C(14) C(13) 75(1) 1_555 1_555 4_465 4_465 yes S(15) C(13) C(14) C(16) 1.3(10) 1_555 1_555 1_555 1_555 yes S(15) C(13) C(14) C(17) -2(1) 1_555 1_555 1_555 1_555 yes S(15) C(13) C(14) C(18) 0(2) 1_555 1_555 1_555 1_555 yes S(15) C(13) C(16) C(17) 170(2) 1_555 1_555 1_555 1_555 yes S(15) C(13) C(16) C(18) 178(1) 1_555 1_555 1_555 1_555 yes S(15) C(13) C(17) C(18) -175(1) 1_555 1_555 1_555 1_555 yes S(15) C(14) C(16) C(17) 171(2) 1_555 1_555 1_555 1_555 yes S(15) C(14) C(16) C(18) 177(1) 1_555 1_555 1_555 1_555 yes S(15) C(14) C(17) C(18) -175(1) 1_555 1_555 1_555 1_555 yes S(15) C(16) C(17) C(18) 19(4) 1_555 1_555 1_555 1_555 yes C(2) C(2) Se(1) C(5) -92.4(5) 1_555 5_567 5_567 5_567 yes C(2) C(2) Se(3) C(4) 90.7(6) 1_555 5_567 5_567 5_567 yes C(2) C(4) C(5) C(7) -174.8(6) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(5) C(8) 171.4(7) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(5) C(9) -178(1) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(7) C(8) 158(1) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(7) C(9) -175(1) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(8) C(9) 158(2) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(9) C(11) -19(1) 1_555 1_555 1_555 4_465 yes C(2) C(4) C(9) C(14) -16(3) 1_555 1_555 1_555 4_465 yes C(2) C(5) C(7) C(8) -44(3) 1_555 1_555 1_555 1_555 yes C(2) C(5) C(7) C(9) -20(2) 1_555 1_555 1_555 1_555 yes C(2) C(5) C(8) C(9) 19(1) 1_555 1_555 1_555 1_555 yes C(2) C(5) C(9) C(11) -22.7(8) 1_555 1_555 1_555 4_465 yes C(2) C(5) C(9) C(14) -83(5) 1_555 1_555 1_555 4_465 yes C(2) C(11) C(13) C(14) -163(3) 1_555 1_555 1_555 1_555 yes C(2) C(11) C(13) C(16) -162(3) 1_555 1_555 1_555 1_555 yes C(2) C(11) C(13) C(17) -145(4) 1_555 1_555 1_555 1_555 yes C(2) C(11) C(13) C(18) 13(5) 1_555 1_555 1_555 1_555 yes C(2) C(11) C(14) C(16) 155(4) 1_555 1_555 1_555 1_555 yes C(2) C(11) C(14) C(17) 151(4) 1_555 1_555 1_555 1_555 yes C(2) C(11) C(14) C(18) 156(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(7) C(8) -25(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(7) C(9) -2.0(8) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(8) C(9) 7.2(9) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(9) C(11) -21(1) 1_555 1_555 1_555 4_465 yes C(4) C(5) C(9) C(14) -82(5) 1_555 1_555 1_555 4_465 yes C(4) C(7) C(8) C(9) 26.8(10) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(9) C(11) -137(1) 1_555 1_555 1_555 4_465 yes C(4) C(7) C(9) C(14) -175.8(8) 1_555 1_555 1_555 4_465 yes C(4) C(8) C(9) C(11) -136(1) 1_555 1_555 1_555 4_465 yes C(4) C(8) C(9) C(14) -169.9(8) 1_555 1_555 1_555 4_465 yes C(4) C(9) C(14) C(13) -80(2) 1_555 1_555 4_465 4_465 yes C(5) C(7) C(8) C(9) 39(1) 1_555 1_555 1_555 1_555 yes C(5) C(7) C(9) C(11) -135(1) 1_555 1_555 1_555 4_465 yes C(5) C(7) C(9) C(14) -174.2(5) 1_555 1_555 1_555 4_465 yes C(5) C(8) C(9) C(11) -141.5(8) 1_555 1_555 1_555 4_465 yes C(5) C(8) C(9) C(14) -174.9(5) 1_555 1_555 1_555 4_465 yes C(5) C(9) C(14) C(13) -11(5) 1_555 1_555 4_465 4_465 yes C(7) C(8) C(9) C(11) 179(1) 1_555 1_555 1_555 4_465 yes C(7) C(8) C(9) C(14) 145(1) 1_555 1_555 1_555 4_465 yes C(7) C(9) C(14) C(13) 88(1) 1_555 1_555 4_465 4_465 yes C(8) C(9) C(14) C(13) 70(1) 1_555 1_555 4_465 4_465 yes C(9) C(11) Se(12) C(13) -64.1(4) 1_555 4_465 4_465 4_465 yes C(9) C(14) C(13) C(18) -108(1) 1_555 4_465 4_465 4_465 yes C(11) C(13) C(14) C(16) 179.4(7) 1_555 1_555 1_555 1_555 yes C(11) C(13) C(14) C(17) 175.9(9) 1_555 1_555 1_555 1_555 yes C(11) C(13) C(14) C(18) 178(1) 1_555 1_555 1_555 1_555 yes C(11) C(13) C(16) C(17) 171(1) 1_555 1_555 1_555 1_555 yes C(11) C(13) C(16) C(18) 178(1) 1_555 1_555 1_555 1_555 yes C(11) C(13) C(17) C(18) 166(3) 1_555 1_555 1_555 1_555 yes C(11) C(14) C(16) C(17) -4(3) 1_555 1_555 1_555 1_555 yes C(11) C(14) C(16) C(18) 1(2) 1_555 1_555 1_555 1_555 yes C(11) C(14) C(17) C(18) 8(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(16) C(17) -6(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(16) C(18) -0.5(8) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(17) C(18) 2(1) 1_555 1_555 1_555 1_555 yes C(13) C(16) C(17) C(18) 9(2) 1_555 1_555 1_555 1_555 yes C(14) C(16) C(17) C(18) 12(3) 1_555 1_555 1_555 1_555 yes #--------------------------------------------------------------------------- #-- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Se(1) Se(3) 3.171(2) 1_555 1_555 ? Se(1) Se(10) 3.401(2) 1_555 1_555 ? Se(1) S(6) 2.997(6) 1_555 1_555 ? Se(1) C(4) 2.81(1) 1_555 1_555 ? Se(1) C(11) 2.80(2) 1_555 1_555 ? Se(3) Se(12) 3.379(2) 1_555 1_555 ? Se(3) C(5) 2.79(1) 1_555 1_555 ? Se(3) C(9) 2.972(9) 1_555 1_555 ? Se(3) C(11) 2.82(1) 1_555 1_555 ? Se(10) Se(12) 3.165(2) 1_555 1_555 ? Se(10) S(15) 3.058(6) 1_555 1_555 ? Se(10) C(2) 2.91(1) 1_555 1_555 ? Se(10) C(13) 2.82(2) 1_555 1_555 ? Se(12) C(2) 2.87(1) 1_555 1_555 ? Se(12) C(14) 2.81(2) 1_555 1_555 ? Se(12) C(18) 2.97(1) 1_555 1_555 ? Cl(20) Cl(20) 3.555(10) 1_555 7_555 ? Cl(20) Cl(21) 3.570(7) 1_555 1_555 ? Cl(20) Cl(22) 3.536(7) 1_555 1_555 ? Cl(20) S(6) 3.559(7) 1_555 7_554 ? Cl(21) Cl(22) 3.60(1) 1_555 1_555 ? S(6) S(15) 3.507(8) 1_555 5_566 ? S(6) C(4) 2.67(1) 1_555 1_555 ? S(6) C(8) 2.66(2) 1_555 1_555 ? S(6) C(9) 3.434(10) 1_555 1_555 ? S(15) C(13) 2.75(2) 1_555 1_555 ? S(15) C(17) 2.70(2) 1_555 1_555 ? S(15) C(18) 3.37(1) 1_555 1_555 ? S(15) C(18) 3.54(1) 1_555 8_556 ? C(2) C(2) 3.58(3) 1_555 5_567 ? C(2) C(4) 2.76(2) 1_555 1_555 ? C(2) C(5) 2.69(2) 1_555 1_555 ? C(4) C(7) 2.89(2) 1_555 1_555 ? C(4) C(8) 2.54(2) 1_555 1_555 ? C(5) C(7) 2.68(2) 1_555 1_555 ? C(5) C(8) 2.92(2) 1_555 1_555 ? C(5) C(9) 2.74(1) 1_555 1_555 ? C(7) C(9) 2.73(2) 1_555 1_555 ? C(11) C(13) 2.83(2) 1_555 1_555 ? C(11) C(14) 2.81(2) 1_555 1_555 ? C(13) C(16) 2.96(2) 1_555 1_555 ? C(13) C(17) 2.53(2) 1_555 1_555 ? C(14) C(16) 2.71(2) 1_555 1_555 ? C(14) C(17) 2.91(2) 1_555 1_555 ? C(14) C(18) 2.68(2) 1_555 1_555 ? C(16) C(18) 2.62(2) 1_555 1_555 ? Cl(20) S(6) 3.559(7) 1_555 7_554 ? S(6) S(15) 3.507(8) 1_555 5_566 ? S(15) C(18) 3.54(1) 1_555 8_556 ? C(2) C(2) 3.58(3) 1_555 5_567 ? #--------------------------------------------------------------------------- #-- _publ_contact_author_name ' Kazuo Takimiya' _publ_contact_author_address ; Department of Applied Chemistry, Faculty of Engineering, Hiroshima University, Kagamiyama, 739-8527 Japan ; _publ_contact_author_email ' ktakimi@hiroshima-u.ac.jp ' _publ_contact_author_fax ' +81-824-22-7191 ' _publ_contact_author_phone ' +81-824-24-7734' _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 ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; #loop_ #_publ_author_name #_publ_author_footnote #_publ_author_address' FIRST AUTHORS NAME ' #; #FIRST AUTHORS ADDRESS #; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _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 ; #===END data_(8)2SbF6 _database_code_CSD 154226 #--------------------------------------------------------------------------- #-- _audit_creation_date 'Tue Aug 9 21:27:36 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #--------------------------------------------------------------------------- #-- _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #--------------------------------------------------------------------------- #-- _chemical_compound_source ? _chemical_name_common (BPS-TSF)2-SbF6 _chemical_formula_weight 2267.78 _chemical_formula_analytical ? _chemical_formula_sum 'C36 H36 As2 F12 Se18 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #--------------------------------------------------------------------------- #-- _cell_length_a 10.793(4) _cell_length_b 15.769(5) _cell_length_c 8.312(3) _cell_angle_alpha 93.85(3) _cell_angle_beta 109.43(2) _cell_angle_gamma 88.04(3) _cell_volume 1331.0(8) _cell_formula_units_Z 1 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #--------------------------------------------------------------------------- #-- _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #--------------------------------------------------------------------------- #-- _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 2.829 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1038.00 _exptl_absorpt_coefficient_mu 13.638 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.538 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #--------------------------------------------------------------------------- #-- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 6.56 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 3 -1 0 4 -1 0 1 -2 _diffrn_reflns_number 6484 _reflns_number_total 6155 _reflns_number_gt 3928 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.092 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 27.59 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.05478 _diffrn_orient_matrix_UB_12 0.03257 _diffrn_orient_matrix_UB_13 -0.09876 _diffrn_orient_matrix_UB_21 -0.00161 _diffrn_orient_matrix_UB_22 0.05000 _diffrn_orient_matrix_UB_23 0.07994 _diffrn_orient_matrix_UB_31 0.08155 _diffrn_orient_matrix_UB_32 0.02189 _diffrn_orient_matrix_UB_33 -0.01375 #--------------------------------------------------------------------------- #-- loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; 'Se' 'Se' -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'As' 'As' 0.050 2.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #--------------------------------------------------------------------------- #-- 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_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se(1) Se 0.35078(9) 0.55542(6) 0.1949(1) 0.0395(3) Uani 1.00 d . . . Se(3) Se 0.65147(9) 0.50815(6) 0.2948(1) 0.0409(3) Uani 1.00 d . . . Se(6) Se 0.3841(1) 0.73537(8) 0.0665(2) 0.0504(4) Uani 0.91 d P . . Se(10) Se 0.28722(9) 0.36783(6) 0.3070(1) 0.0398(3) Uani 1.00 d . . . Se(12) Se 0.58440(9) 0.31354(6) 0.4096(1) 0.0412(3) Uani 1.00 d . . . Se(15) Se 0.1944(1) 0.18486(7) 0.3495(2) 0.0486(4) Uani 0.89 d P . . Se(19) Se 0.00770(10) 0.53013(6) 0.2338(1) 0.0380(3) Uani 1.00 d . . . Se(21) Se 0.0402(1) 0.64363(6) 0.5746(1) 0.0412(3) Uani 1.00 d . . . Se(24) Se 0.0442(1) 0.68524(7) 0.0317(1) 0.0411(3) Uani 0.95 d P . . As(28) As 0.2111(1) 0.96468(8) 0.8248(2) 0.0627(4) Uani 1.00 d . . . F(29) F 0.192(2) 1.0657(7) 0.863(2) 0.227(7) Uani 1.00 d . . . F(30) F 0.0615(10) 0.942(1) 0.790(2) 0.250(8) Uani 1.00 d . . . F(31) F 0.260(1) 0.9416(7) 1.033(1) 0.162(5) Uani 1.00 d . . . F(32) F 0.241(2) 0.8620(6) 0.795(1) 0.266(7) Uani 1.00 d . . . F(33) F 0.179(1) 0.9762(7) 0.619(1) 0.186(6) Uani 1.00 d . . . F(34) F 0.367(1) 0.989(1) 0.865(2) 0.225(8) Uani 1.00 d . . . C(2) C 0.4838(8) 0.4760(6) 0.283(1) 0.034(2) Uani 1.00 d . . . C(4) C 0.5927(8) 0.6150(6) 0.200(1) 0.036(2) Uani 1.00 d . . . C(5) C 0.4659(8) 0.6335(6) 0.157(1) 0.037(2) Uani 1.00 d . . . C(7) C 0.545(1) 0.7963(8) 0.103(2) 0.095(5) Uani 1.00 d . . . C(8) C 0.649(1) 0.7506(9) 0.094(2) 0.110(6) Uani 1.00 d . . . C(9) C 0.7149(7) 0.6715(4) 0.1800(9) 0.051(2) Uani 1.53 d P . . C(11) C 0.4570(8) 0.3975(6) 0.328(1) 0.036(2) Uani 1.00 d . . . C(13) C 0.4615(8) 0.2320(6) 0.410(1) 0.037(2) Uani 1.00 d . . . C(14) C 0.3353(9) 0.2546(5) 0.366(1) 0.036(2) Uani 1.00 d . . . C(16) C 0.290(1) 0.0752(6) 0.371(2) 0.060(4) Uani 1.00 d . . . C(17) C 0.412(1) 0.0776(7) 0.327(1) 0.060(4) Uani 1.00 d . . . C(18) C 0.5177(6) 0.1332(4) 0.4514(9) 0.055(2) Uani 1.60 d P . . C(20) C 0.0082(8) 0.5338(5) 0.463(1) 0.033(2) Uani 1.00 d . . . C(22) C 0.0503(8) 0.6972(6) 0.379(1) 0.033(2) Uani 1.00 d . . . C(23) C 0.0367(8) 0.6480(5) 0.2406(10) 0.031(2) Uani 1.00 d . . . C(25) C 0.041(1) 0.8068(6) 0.095(1) 0.048(3) Uani 1.00 d . . . C(26) C 0.126(1) 0.8275(6) 0.276(1) 0.050(3) Uani 1.00 d . . . C(27) C 0.0714(9) 0.7971(5) 0.413(1) 0.057(3) Uani 1.29 d P . . 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 Se(1) 0.0269(4) 0.0373(5) 0.0536(6) -0.0042(4) 0.0103(4) 0.0114(4) Se(3) 0.0290(5) 0.0386(5) 0.0552(6) -0.0012(4) 0.0130(4) 0.0071(4) Se(6) 0.0361(6) 0.0456(7) 0.0723(8) 0.0003(5) 0.0176(5) 0.0253(6) Se(10) 0.0305(5) 0.0322(5) 0.0555(6) -0.0026(4) 0.0114(4) 0.0063(4) Se(12) 0.0333(5) 0.0356(5) 0.0537(6) -0.0002(4) 0.0120(4) 0.0070(4) Se(15) 0.0435(7) 0.0372(7) 0.0681(8) -0.0114(5) 0.0213(6) 0.0031(5) Se(19) 0.0537(6) 0.0276(5) 0.0377(5) -0.0032(4) 0.0214(4) 0.0016(4) Se(21) 0.0601(6) 0.0343(5) 0.0333(5) -0.0031(5) 0.0208(4) 0.0020(4) Se(24) 0.0531(7) 0.0400(6) 0.0333(5) -0.0117(5) 0.0171(4) 0.0037(4) As(28) 0.0759(9) 0.0499(8) 0.0663(8) -0.0127(6) 0.0280(7) 0.0000(6) F(29) 0.28(2) 0.069(8) 0.32(2) 0.031(9) 0.10(1) -0.030(9) F(30) 0.080(7) 0.39(2) 0.30(2) -0.07(1) 0.062(9) 0.14(2) F(31) 0.27(1) 0.141(9) 0.072(6) -0.099(9) 0.043(7) -0.019(6) F(32) 0.50(3) 0.069(8) 0.114(9) 0.05(1) -0.04(1) -0.018(6) F(33) 0.30(2) 0.18(1) 0.070(6) -0.10(1) 0.044(8) 0.027(7) F(34) 0.098(9) 0.34(2) 0.24(1) -0.03(1) 0.059(9) 0.03(1) C(2) 0.029(4) 0.034(5) 0.038(5) 0.000(4) 0.008(4) 0.002(4) C(4) 0.033(5) 0.030(5) 0.043(5) -0.006(4) 0.010(4) 0.007(4) C(5) 0.031(5) 0.039(5) 0.037(5) -0.013(4) 0.007(4) 0.001(4) C(7) 0.044(7) 0.052(8) 0.19(2) -0.002(6) 0.040(9) 0.035(9) C(8) 0.055(8) 0.08(1) 0.21(2) -0.016(8) 0.04(1) 0.05(1) C(9) 0.048(4) 0.038(4) 0.061(4) -0.006(3) 0.007(3) 0.005(3) C(11) 0.031(5) 0.036(5) 0.037(5) -0.002(4) 0.005(4) 0.002(4) C(13) 0.036(5) 0.036(5) 0.040(5) -0.004(4) 0.015(4) 0.004(4) C(14) 0.041(5) 0.029(5) 0.037(5) -0.002(4) 0.011(4) 0.005(4) C(16) 0.060(7) 0.032(6) 0.097(9) -0.010(5) 0.036(7) 0.004(6) C(17) 0.068(8) 0.045(7) 0.068(7) -0.006(6) 0.022(6) -0.004(5) C(18) 0.043(4) 0.040(4) 0.080(5) 0.001(3) 0.016(3) 0.003(3) C(20) 0.030(4) 0.037(5) 0.033(5) 0.002(4) 0.011(4) 0.007(4) C(22) 0.035(5) 0.035(5) 0.031(4) -0.007(4) 0.010(4) 0.005(4) C(23) 0.030(4) 0.031(5) 0.034(4) -0.007(4) 0.015(4) 0.007(4) C(25) 0.062(7) 0.032(5) 0.048(6) -0.005(5) 0.013(5) 0.006(4) C(26) 0.064(7) 0.041(6) 0.048(6) -0.019(5) 0.019(5) 0.001(5) C(27) 0.082(7) 0.044(5) 0.055(5) -0.003(4) 0.036(5) 0.009(4) #--------------------------------------------------------------------------- #-- _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0004(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3928 _refine_ls_number_parameters 311 _refine_ls_number_restraints 0 _refine_ls_number_constraints 3 _refine_ls_R_factor_all 0.0421 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0455 _refine_ls_wR_factor_gt 0.0455 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.689 _refine_ls_shift/su_max 0.2050 _refine_ls_shift/su_mean 0.0200 _refine_diff_density_min -0.87 _refine_diff_density_max 0.83 #--------------------------------------------------------------------------- #-- _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 Se(1) C(2) 1.862(8) 1_555 1_555 yes Se(1) C(5) 1.892(8) 1_555 1_555 yes Se(3) C(2) 1.866(8) 1_555 1_555 yes Se(3) C(4) 1.905(9) 1_555 1_555 yes Se(6) C(5) 1.883(9) 1_555 1_555 yes Se(6) C(7) 1.94(1) 1_555 1_555 yes Se(10) C(11) 1.855(8) 1_555 1_555 yes Se(10) C(14) 1.894(9) 1_555 1_555 yes Se(12) C(11) 1.865(9) 1_555 1_555 yes Se(12) C(13) 1.878(8) 1_555 1_555 yes Se(15) C(14) 1.869(9) 1_555 1_555 yes Se(19) C(20) 1.901(8) 1_555 1_555 yes Se(19) C(23) 1.890(8) 1_555 1_555 yes Se(21) C(20) 1.895(9) 1_555 1_555 yes Se(21) C(22) 1.916(8) 1_555 1_555 yes Se(24) C(23) 1.897(8) 1_555 1_555 yes As(28) F(29) 1.62(1) 1_555 1_555 yes As(28) F(30) 1.593(9) 1_555 1_555 yes As(28) F(31) 1.692(9) 1_555 1_555 yes As(28) F(32) 1.66(1) 1_555 1_555 yes As(28) F(33) 1.647(8) 1_555 1_555 yes As(28) F(34) 1.66(1) 1_555 1_555 yes C(2) C(11) 1.38(1) 1_555 1_555 yes C(4) C(5) 1.32(1) 1_555 1_555 yes C(4) C(9) 1.68(1) 1_555 1_555 yes C(7) C(8) 1.33(2) 1_555 1_555 yes C(8) C(9) 1.52(2) 1_555 1_555 yes C(13) C(14) 1.33(1) 1_555 1_555 yes C(13) C(18) 1.67(1) 1_555 1_555 yes C(16) C(17) 1.49(1) 1_555 1_555 yes C(17) C(18) 1.52(1) 1_555 1_555 yes C(20) C(20) 1.31(2) 1_555 2_566 yes C(22) C(23) 1.31(1) 1_555 1_555 yes C(22) C(27) 1.59(1) 1_555 1_555 yes C(25) C(26) 1.50(1) 1_555 1_555 yes C(26) C(27) 1.55(1) 1_555 1_555 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 #--------------------------------------------------------------------------- #-- loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se(6) C(7) C(8) C(9) -51(2) 1_555 1_555 1_555 1_555 yes Se(19) C(20) C(20) Se(19) -180.0 1_555 1_555 2_566 2_566 yes Se(19) C(20) C(20) Se(21) -2(1) 1_555 1_555 2_566 2_566 yes Se(21) C(20) C(20) Se(21) 180.0 1_555 1_555 2_566 2_566 yes C(20) C(20) Se(19) C(23) 179(1) 1_555 2_566 2_566 2_566 yes C(20) C(20) Se(21) C(22) -179(1) 1_555 2_566 2_566 2_566 yes #--------------------------------------------------------------------------- #-- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Se(6) F(32) 3.09(1) 1_555 1_554 ? Se(6) F(31) 3.47(1) 1_555 1_554 ? Se(15) F(30) 3.30(1) 1_555 2_566 ? F(29) C(25) 3.26(2) 1_555 2_576 ? F(29) C(8) 3.36(2) 1_555 2_676 ? F(29) C(7) 3.56(2) 1_555 2_676 ? F(30) C(25) 3.48(1) 1_555 1_556 ? F(30) C(16) 3.59(1) 1_555 2_566 ? F(31) C(17) 3.18(1) 1_555 1_566 ? F(31) C(16) 3.33(1) 1_555 1_566 ? F(31) C(25) 3.41(1) 1_555 1_556 ? F(31) C(26) 3.47(1) 1_555 1_556 ? F(32) C(27) 3.21(1) 1_555 1_555 ? F(32) C(7) 3.60(2) 1_555 1_556 ? F(33) C(16) 3.21(1) 1_555 1_565 ? F(33) C(27) 3.24(1) 1_555 1_555 ? F(33) C(26) 3.47(1) 1_555 1_555 ? F(34) F(34) 3.01(2) 1_555 2_677 ? F(34) C(17) 3.39(2) 1_555 2_666 ? F(34) C(7) 3.51(2) 1_555 2_676 ? C(2) C(2) 3.53(2) 1_555 2_666 ? C(2) C(11) 3.56(1) 1_555 2_666 ? C(9) C(23) 3.35(1) 1_555 1_655 ? C(9) C(22) 3.47(1) 1_555 1_655 ? #--------------------------------------------------------------------------- #-- _publ_contact_author_name ' Kazuo Takimiya' _publ_contact_author_address ; Department of Applied Chemistry, Faculty of Engineering, Hiroshima University, Kagamiyama, 739-8527 Japan ; _publ_contact_author_email ' ktakimi@hiroshima-u.ac.jp ' _publ_contact_author_fax ' +81-824-22-7191 ' _publ_contact_author_phone ' +81-824-24-7734' _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 ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; #loop_ #_publ_author_name #_publ_author_footnote #_publ_author_address' FIRST AUTHORS NAME ' #; #FIRST AUTHORS ADDRESS #; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _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 ; #===END