#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000355.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_4000355 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'C36 H22 S6' _[local]_cod_chemical_formula_sum_orig 'C36 H22 S6 ' _chemical_formula_moiety 'C36 H22 S6 ' _chemical_formula_weight 646.93 _chemical_melting_point 388 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' 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 5.980(2) _cell_length_b 7.828(1) _cell_length_c 61.88(2) _cell_angle_alpha 90 _cell_angle_beta 92.35(1) _cell_angle_gamma 90 _cell_volume 2894(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.4 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 296.2 _exptl_crystal_description 'plate' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.010 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.485 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1336 _exptl_absorpt_coefficient_mu 4.568 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.776 _exptl_absorpt_correction_T_max 0.960 _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_% 0.7 _diffrn_reflns_number 6178 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_theta_max 70.24 _diffrn_measured_fraction_theta_max 1.0361 _diffrn_reflns_theta_full 70.24 _diffrn_measured_fraction_theta_full 1.0361 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -75 _diffrn_reflns_limit_l_max 75 _reflns_number_total 4986 _reflns_number_gt 2855 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.1202 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2855 _refine_ls_number_parameters 379 _refine_ls_goodness_of_fit_ref 2.281 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00076|Fo|^2^]' _refine_ls_shift/su_max 0.0023 _refine_diff_density_max 0.55 _refine_diff_density_min -0.55 _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 'S' 'S' 0.333 0.557 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.018 0.009 ;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 0.1550(5) 0.1334(3) 0.60012(4) 0.0521(8) Uani 1.00 d . . . S(2) S 0.1866(5) 0.0107(3) 0.66936(4) 0.0508(8) Uani 1.00 d . . . S(3) S 0.7343(5) 0.1469(3) 0.71540(4) 0.0495(7) Uani 1.00 d . . . S(4) S 0.7629(5) 0.0104(3) 0.78422(4) 0.0496(7) Uani 1.00 d . . . S(5) S 1.3123(5) 0.1446(3) 0.83030(4) 0.0502(8) Uani 1.00 d . . . S(6) S 1.3460(5) 0.0098(3) 0.89923(4) 0.0519(8) Uani 1.00 d . . . C(1) C -0.337(2) -0.019(1) 0.5570(2) 0.071(4) Uani 1.00 d . . . C(2) C -0.390(3) -0.019(2) 0.5352(2) 0.097(5) Uani 1.00 d . . . C(3) C -0.246(2) 0.059(2) 0.5212(2) 0.078(4) Uani 1.00 d . . . C(4) C -0.057(2) 0.139(1) 0.5296(2) 0.081(4) Uani 1.00 d . . . C(5) C -0.006(2) 0.138(1) 0.5512(2) 0.062(4) Uani 1.00 d . . . C(6) C -0.148(2) 0.059(1) 0.5657(1) 0.055(3) Uani 1.00 d . . . C(7) C -0.096(2) 0.050(1) 0.5891(1) 0.048(3) Uani 1.00 d . . . C(8) C -0.215(2) -0.027(1) 0.6047(1) 0.045(3) Uani 1.00 d . . . C(9) C -0.110(2) -0.017(1) 0.6253(1) 0.048(3) Uani 1.00 d . . . C(10) C 0.093(2) 0.062(1) 0.6258(1) 0.045(3) Uani 1.00 d . . . C(11) C 0.251(2) 0.092(1) 0.6440(1) 0.043(3) Uani 1.00 d . . . C(12) C 0.447(2) 0.174(1) 0.6449(1) 0.043(3) Uani 1.00 d . . . C(13) C 0.548(2) 0.175(1) 0.6661(1) 0.044(3) Uani 1.00 d . . . C(14) C 0.435(2) 0.093(1) 0.6810(1) 0.041(3) Uani 1.00 d . . . C(15) C 0.487(2) 0.066(1) 0.7037(1) 0.043(3) Uani 1.00 d . . . C(16) C 0.370(2) -0.018(1) 0.7186(1) 0.044(3) Uani 1.00 d . . . C(17) C 0.472(2) -0.017(1) 0.7395(1) 0.045(3) Uani 1.00 d . . . C(18) C 0.672(2) 0.066(1) 0.7407(1) 0.040(3) Uani 1.00 d . . . C(19) C 0.826(2) 0.094(1) 0.7590(1) 0.041(3) Uani 1.00 d . . . C(20) C 1.026(2) 0.176(1) 0.7602(1) 0.046(3) Uani 1.00 d . . . C(21) C 1.133(2) 0.176(1) 0.7809(1) 0.050(3) Uani 1.00 d . . . C(22) C 1.010(2) 0.093(1) 0.7958(1) 0.045(3) Uani 1.00 d . . . C(23) C 1.064(2) 0.064(1) 0.8188(1) 0.048(3) Uani 1.00 d . . . C(24) C 0.944(2) -0.022(1) 0.8339(1) 0.045(3) Uani 1.00 d . . . C(25) C 1.050(2) -0.023(1) 0.8545(1) 0.049(3) Uani 1.00 d . . . C(26) C 1.249(2) 0.063(1) 0.8556(1) 0.044(3) Uani 1.00 d . . . C(27) C 1.403(2) 0.087(1) 0.8738(1) 0.044(3) Uani 1.00 d . . . C(28) C 1.605(2) 0.169(1) 0.8745(1) 0.049(3) Uani 1.00 d . . . C(29) C 1.715(2) 0.170(1) 0.8953(1) 0.050(3) Uani 1.00 d . . . C(30) C 1.595(2) 0.087(1) 0.9106(1) 0.044(3) Uani 1.00 d . . . C(31) C 1.652(2) 0.069(1) 0.9337(1) 0.045(3) Uani 1.00 d . . . C(32) C 1.516(2) -0.019(1) 0.9474(2) 0.063(4) Uani 1.00 d . . . C(33) C 1.570(2) -0.033(2) 0.9692(2) 0.081(4) Uani 1.00 d . . . C(34) C 1.762(2) 0.044(1) 0.9779(2) 0.069(4) Uani 1.00 d . . . C(35) C 1.899(2) 0.134(1) 0.9647(2) 0.076(4) Uani 1.00 d . . . C(36) C 1.847(2) 0.146(1) 0.9425(2) 0.071(4) Uani 1.00 d . . . H(1) H -0.3932 -0.0728 0.6039 0.0776 Uiso 1.00 calc . . . H(2) H 0.6961 0.2219 0.6684 0.0776 Uiso 1.00 calc . . . H(3) H 0.2149 -0.0458 0.7171 0.0776 Uiso 1.00 calc . . . H(4) H 0.1362 0.2100 0.5573 0.0776 Uiso 1.00 calc . . . H(5) H 1.1037 0.2381 0.7449 0.0776 Uiso 1.00 calc . . . H(6) H 1.2735 0.2377 0.7850 0.0776 Uiso 1.00 calc . . . H(7) H -0.4383 -0.0743 0.5665 0.0841 Uiso 1.00 calc . . . H(8) H -0.5181 -0.0791 0.5290 0.1124 Uiso 1.00 calc . . . H(9) H -0.2796 0.0568 0.5056 0.0889 Uiso 1.00 calc . . . H(10) H 0.0429 0.1957 0.5197 0.0955 Uiso 1.00 calc . . . H(11) H -0.1746 -0.0642 0.6383 0.0592 Uiso 1.00 calc . . . H(12) H 0.5198 0.2331 0.6310 0.0512 Uiso 1.00 calc . . . H(13) H 0.3982 -0.0766 0.7534 0.0527 Uiso 1.00 calc . . . H(14) H 0.7861 -0.0831 0.8302 0.0544 Uiso 1.00 calc . . . H(15) H 0.9794 -0.0848 0.8685 0.0577 Uiso 1.00 calc . . . H(16) H 1.6751 0.2283 0.8603 0.0567 Uiso 1.00 calc . . . H(17) H 1.8784 0.2270 0.8985 0.0601 Uiso 1.00 calc . . . H(18) H 1.3616 -0.0765 0.9408 0.0736 Uiso 1.00 calc . . . H(19) H 1.4587 -0.1031 0.9800 0.0930 Uiso 1.00 calc . . . H(20) H 1.8031 0.0305 0.9954 0.0814 Uiso 1.00 calc . . . H(21) H 2.0495 0.1990 0.9718 0.0879 Uiso 1.00 calc . . . H(22) H 1.9582 0.2136 0.9318 0.0821 Uiso 1.00 calc . . . _cod_database_code 4000355