#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060243.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_4060243 _journal_name_full Organometallics _journal_year 2004 _chemical_formula_sum 'C24 H24 Fe4 O16 S4' _chemical_formula_weight 920.07 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 88.962(6) _cell_angle_beta 81.064(6) _cell_angle_gamma 88.230(6) _cell_formula_units_Z 1 _cell_length_a 8.224(3) _cell_length_b 9.766(3) _cell_length_c 11.153(4) _cell_measurement_reflns_used 755 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.98 _cell_measurement_theta_min 2.51 _cell_volume 884.4(5) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0828 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 5103 _diffrn_reflns_theta_max 26.43 _diffrn_reflns_theta_min 1.85 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 1.911 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_correction_T_min 0.832169 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.728 _exptl_crystal_density_meas 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 464 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.20 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 3574 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.1065 _refine_ls_R_factor_gt 0.0504 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1161 _refine_ls_wR_factor_ref 0.1489 _reflns_number_gt 2155 _reflns_number_total 3574 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to 'multi-scan' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4060243 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.69117(10) 0.68330(9) 0.08668(8) 0.0382(3) Uani 1 1 d . . . Fe2 Fe 0.55764(10) 0.82963(9) 0.25966(8) 0.0414(3) Uani 1 1 d . . . S1 S 0.77613(18) 0.68674(16) 0.26854(14) 0.0379(4) Uani 1 1 d . . . S2 S 0.54683(19) 0.36799(17) 0.79277(15) 0.0417(4) Uani 1 1 d . . . C1 C 0.8539(8) 0.7879(7) 0.0136(6) 0.0479(17) Uani 1 1 d . . . O1 O 0.9562(6) 0.8543(6) -0.0327(5) 0.0739(16) Uani 1 1 d . . . C2 C 0.7732(8) 0.5190(8) 0.0312(6) 0.0492(17) Uani 1 1 d . . . O2 O 0.8281(7) 0.4160(6) -0.0024(6) 0.0807(18) Uani 1 1 d . . . C3 C 0.5671(9) 0.7325(7) -0.0275(7) 0.0512(17) Uani 1 1 d . . . O3 O 0.4890(7) 0.7656(6) -0.0989(5) 0.0782(17) Uani 1 1 d . . . C4 C 0.6814(8) 0.9781(7) 0.2430(6) 0.0508(17) Uani 1 1 d . . . O4 O 0.7607(7) 1.0718(5) 0.2303(5) 0.0680(15) Uani 1 1 d . . . C5 C 0.4742(10) 0.8420(8) 0.4172(8) 0.067(2) Uani 1 1 d . . . O5 O 0.4215(9) 0.8444(8) 0.5159(6) 0.116(3) Uani 1 1 d . . . C6 C 0.3966(9) 0.9179(7) 0.1953(9) 0.068(2) Uani 1 1 d . . . O6 O 0.2970(8) 0.9718(6) 0.1532(8) 0.113(3) Uani 1 1 d . . . C7 C 0.9694(7) 0.7760(7) 0.2697(6) 0.0466(16) Uani 1 1 d . . . H7A H 1.0621 0.7142 0.2433 0.056 Uiso 1 1 calc R . . H7B H 0.9750 0.8532 0.2133 0.056 Uiso 1 1 calc R . . C8 C 0.9795(8) 0.8260(7) 0.3947(6) 0.0492(17) Uani 1 1 d . . . H8A H 1.0833 0.8707 0.3947 0.059 Uiso 1 1 calc R . . H8B H 0.8909 0.8923 0.4193 0.059 Uiso 1 1 calc R . . O7 O 0.9676(5) 0.7149(5) 0.4767(4) 0.0492(12) Uani 1 1 d . . . C9 C 0.9776(9) 0.7552(8) 0.5973(6) 0.059(2) Uani 1 1 d . . . H9A H 0.8973 0.8282 0.6218 0.071 Uiso 1 1 calc R . . H9B H 1.0864 0.7886 0.6015 0.071 Uiso 1 1 calc R . . C10 C 0.9442(8) 0.6335(8) 0.6799(7) 0.059(2) Uani 1 1 d . . . H10A H 0.9983 0.5533 0.6396 0.071 Uiso 1 1 calc R . . H10B H 0.9929 0.6474 0.7524 0.071 Uiso 1 1 calc R . . O8 O 0.7758(6) 0.6071(5) 0.7146(4) 0.0595(14) Uani 1 1 d . . . C11 C 0.6971(8) 0.5493(8) 0.6249(6) 0.0521(18) Uani 1 1 d . . . H11A H 0.7601 0.4699 0.5906 0.063 Uiso 1 1 calc R . . H11B H 0.6892 0.6156 0.5600 0.063 Uiso 1 1 calc R . . C12 C 0.5273(8) 0.5078(7) 0.6825(6) 0.0480(17) Uani 1 1 d . . . H12A H 0.4662 0.4775 0.6206 0.058 Uiso 1 1 calc R . . H12B H 0.4679 0.5855 0.7232 0.058 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0360(5) 0.0448(6) 0.0335(5) 0.0027(4) -0.0030(4) -0.0102(4) Fe2 0.0332(5) 0.0419(6) 0.0471(6) -0.0012(4) 0.0023(4) -0.0077(4) S1 0.0319(8) 0.0455(9) 0.0364(8) 0.0025(7) -0.0040(6) -0.0117(7) S2 0.0345(8) 0.0477(10) 0.0439(9) 0.0072(7) -0.0072(7) -0.0141(7) C1 0.049(4) 0.056(4) 0.038(4) 0.007(3) -0.005(3) -0.007(3) O1 0.061(3) 0.081(4) 0.074(4) 0.017(3) 0.008(3) -0.031(3) C2 0.038(4) 0.066(5) 0.044(4) -0.003(4) -0.006(3) -0.011(3) O2 0.064(4) 0.067(4) 0.113(5) -0.027(4) -0.018(3) 0.008(3) C3 0.048(4) 0.057(4) 0.048(4) 0.008(3) -0.002(3) -0.017(3) O3 0.077(4) 0.097(4) 0.069(4) 0.020(3) -0.040(3) -0.009(3) C4 0.047(4) 0.050(4) 0.053(4) -0.004(3) 0.000(3) -0.007(3) O4 0.065(3) 0.056(3) 0.081(4) 0.004(3) -0.002(3) -0.025(3) C5 0.064(5) 0.060(5) 0.070(6) -0.014(4) 0.014(4) -0.018(4) O5 0.134(6) 0.128(6) 0.071(4) -0.023(4) 0.046(4) -0.038(5) C6 0.045(4) 0.043(4) 0.114(7) 0.020(4) -0.009(5) -0.011(3) O6 0.058(4) 0.080(4) 0.205(9) 0.049(5) -0.039(5) -0.002(3) C7 0.029(3) 0.067(5) 0.044(4) 0.008(3) -0.006(3) -0.014(3) C8 0.047(4) 0.056(4) 0.047(4) 0.002(3) -0.009(3) -0.024(3) O7 0.058(3) 0.053(3) 0.038(3) 0.002(2) -0.008(2) -0.020(2) C9 0.067(5) 0.071(5) 0.042(4) -0.001(4) -0.009(4) -0.039(4) C10 0.049(4) 0.083(6) 0.048(4) 0.005(4) -0.013(3) -0.024(4) O8 0.058(3) 0.079(4) 0.042(3) -0.003(2) -0.002(2) -0.034(3) C11 0.056(4) 0.067(5) 0.035(4) 0.004(3) -0.008(3) -0.025(4) C12 0.042(4) 0.057(4) 0.047(4) 0.016(3) -0.013(3) -0.015(3)