#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000352.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000352 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'C32 H22 S2 ' _chemical_formula_moiety 'C32 H22 S2 ' _chemical_formula_weight 470.65 _chemical_melting_point 358 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _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 5.7081(7) _cell_length_b 7.6036(3) _cell_length_c 52.869(7) _cell_angle_alpha 90 _cell_angle_beta 97.147(6) _cell_angle_gamma 90 _cell_volume 2276.8(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.1 _cell_measurement_theta_max 25.3 _cell_measurement_temperature 296.2 _exptl_crystal_description 'plate' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.030 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.373 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.253 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.838 _exptl_absorpt_correction_T_max 0.939 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_measurement_device_type 'Enraf-Nonius Cad4' _diffrn_measurement_method 'omega- scan' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.0 _diffrn_reflns_number 7853 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_theta_max 70.19 _diffrn_measured_fraction_theta_max 1.8584 _diffrn_reflns_theta_full 70.19 _diffrn_measured_fraction_theta_full 1.8584 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -64 _diffrn_reflns_limit_l_max 64 _reflns_number_total 4322 _reflns_number_gt 3577 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.0796 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3577 _refine_ls_number_parameters 307 _refine_ls_goodness_of_fit_ref 1.408 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]' _refine_ls_shift/su_max 0.0045 _refine_diff_density_max 0.29 _refine_diff_density_min -0.35 _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' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.333 0.557 ;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) ; 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 S(1) S 0.3338(2) 0.2854(2) 0.22273(2) 0.0489(4) Uani 1.00 d . . . S(2) S 0.2162(2) 0.1646(2) 0.30115(2) 0.0507(4) Uani 1.00 d . . . C(1) C 0.042(1) 0.2443(7) 0.0394(1) 0.064(2) Uani 1.00 d . . . C(2) C 0.219(1) 0.3303(8) 0.0543(1) 0.072(2) Uani 1.00 d . . . C(3) C 0.2258(10) 0.3298(7) 0.0805(1) 0.064(2) Uani 1.00 d . . . C(4) C 0.0529(9) 0.2468(6) 0.09261(9) 0.046(2) Uani 1.00 d . . . C(5) C -0.1251(10) 0.1627(7) 0.0767(1) 0.063(2) Uani 1.00 d . . . C(6) C -0.130(1) 0.1610(8) 0.0509(1) 0.069(2) Uani 1.00 d . . . C(7) C 0.0611(8) 0.2461(6) 0.12087(9) 0.044(1) Uani 1.00 d . . . C(8) C 0.2436(9) 0.3198(7) 0.1368(1) 0.058(2) Uani 1.00 d . . . C(9) C 0.2521(9) 0.3141(7) 0.16311(10) 0.058(2) Uani 1.00 d . . . C(10) C 0.0779(8) 0.2315(6) 0.17470(9) 0.044(1) Uani 1.00 d . . . C(11) C -0.1095(9) 0.1595(7) 0.1588(1) 0.060(2) Uani 1.00 d . . . C(12) C -0.1157(9) 0.1673(7) 0.1328(1) 0.061(2) Uani 1.00 d . . . C(13) C 0.0903(8) 0.2133(6) 0.20237(9) 0.043(1) Uani 1.00 d . . . C(14) C -0.0679(9) 0.1335(6) 0.21615(10) 0.050(2) Uani 1.00 d . . . C(15) C 0.0032(9) 0.1299(6) 0.24242(10) 0.052(2) Uani 1.00 d . . . C(16) C 0.2173(9) 0.2056(6) 0.24952(9) 0.045(1) Uani 1.00 d . . . C(17) C 0.3444(8) 0.2303(6) 0.27466(9) 0.046(1) Uani 1.00 d . . . C(18) C 0.5572(9) 0.3087(6) 0.2820(1) 0.053(2) Uani 1.00 d . . . C(19) C 0.6164(9) 0.3185(6) 0.30862(10) 0.051(2) Uani 1.00 d . . . C(20) C 0.4485(8) 0.2476(6) 0.32202(9) 0.044(1) Uani 1.00 d . . . C(21) C 0.4467(8) 0.2423(6) 0.34973(9) 0.047(2) Uani 1.00 d . . . C(22) C 0.6264(10) 0.3210(7) 0.3657(1) 0.061(2) Uani 1.00 d . . . C(23) C 0.6271(9) 0.3194(7) 0.3919(1) 0.061(2) Uani 1.00 d . . . C(24) C 0.4470(8) 0.2430(6) 0.40345(9) 0.043(1) Uani 1.00 d . . . C(25) C 0.2679(9) 0.1638(7) 0.38714(10) 0.056(2) Uani 1.00 d . . . C(26) C 0.2665(9) 0.1642(7) 0.36099(10) 0.054(2) Uani 1.00 d . . . C(27) C 0.4514(9) 0.2431(6) 0.43160(10) 0.051(2) Uani 1.00 d . . . C(28) C 0.6268(10) 0.3304(8) 0.4473(1) 0.068(2) Uani 1.00 d . . . C(29) C 0.634(1) 0.3291(8) 0.4737(1) 0.079(2) Uani 1.00 d . . . C(30) C 0.465(1) 0.2418(8) 0.4848(1) 0.072(2) Uani 1.00 d . . . C(31) C 0.287(1) 0.1578(8) 0.4699(1) 0.076(2) Uani 1.00 d . . . C(32) C 0.279(1) 0.1592(7) 0.4436(1) 0.067(2) Uani 1.00 d . . . H(1) H 0.0375 0.2418 0.0210 0.0762 Uiso 1.00 calc . . . H(2) H 0.3380 0.3936 0.0464 0.0829 Uiso 1.00 calc . . . H(3) H 0.3543 0.3869 0.0911 0.0775 Uiso 1.00 calc . . . H(4) H -0.2513 0.1046 0.0841 0.0771 Uiso 1.00 calc . . . H(5) H -0.2531 0.0978 0.0405 0.0802 Uiso 1.00 calc . . . H(6) H 0.3717 0.3751 0.1294 0.0688 Uiso 1.00 calc . . . H(7) H 0.3812 0.3704 0.1738 0.0675 Uiso 1.00 calc . . . H(8) H -0.2386 0.1054 0.1661 0.0722 Uiso 1.00 calc . . . H(9) H -0.2485 0.1153 0.1225 0.0731 Uiso 1.00 calc . . . H(10) H 0.7533 0.3773 0.3583 0.0729 Uiso 1.00 calc . . . H(11) H 0.7591 0.3719 0.4026 0.0721 Uiso 1.00 calc . . . H(12) H 0.1384 0.1093 0.3944 0.0690 Uiso 1.00 calc . . . H(13) H 0.1373 0.1088 0.3504 0.0626 Uiso 1.00 calc . . . H(14) H 0.7487 0.3939 0.4396 0.0795 Uiso 1.00 calc . . . H(15) H 0.7590 0.3905 0.4842 0.0934 Uiso 1.00 calc . . . H(16) H 0.4697 0.2389 0.5031 0.0856 Uiso 1.00 calc . . . H(17) H 0.1659 0.0973 0.4781 0.0915 Uiso 1.00 calc . . . H(18) H 0.1485 0.1005 0.4331 0.0805 Uiso 1.00 calc . . . H(19) H -0.1131 0.0741 0.2550 0.0775 Uiso 1.00 calc . . . H(20) H -0.2436 0.0915 0.2072 0.0775 Uiso 1.00 calc . . . H(21) H 0.7644 0.3776 0.3198 0.0775 Uiso 1.00 calc . . . H(22) H 0.6560 0.3680 0.2684 0.0775 Uiso 1.00 calc . . .