#------------------------------------------------------------------------------ #$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178491 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060241.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_4060241 _journal_name_full Organometallics _journal_paper_doi 10.1021/om034208f _journal_year 2004 _chemical_formula_sum 'C22 H18 Fe4 O12 S2' _chemical_formula_weight 761.88 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _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 98.568(8) _cell_angle_beta 98.011(8) _cell_angle_gamma 110.770(8) _cell_formula_units_Z 1 _cell_length_a 7.949(4) _cell_length_b 8.814(4) _cell_length_c 11.157(5) _cell_measurement_reflns_used 524 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.79 _cell_measurement_theta_min 3.50 _cell_volume 706.9(6) _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 0.0243 _diffrn_reflns_av_sigmaI/netI 0.0678 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3350 _diffrn_reflns_theta_max 26.44 _diffrn_reflns_theta_min 2.53 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 2.218 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_correction_T_min 0.601740 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.790 _exptl_crystal_density_meas 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 382 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.931 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 2643 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.931 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0392 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0706 _refine_ls_wR_factor_ref 0.0805 _reflns_number_gt 1761 _reflns_number_total 2643 _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_original_sg_symbol_H-M P-1 _cod_database_code 4060241 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 0.19801(8) 0.42665(6) 0.21628(5) 0.03306(18) Uani 1 1 d . . . Fe2 Fe 0.35246(8) 0.20490(7) 0.21931(5) 0.03568(18) Uani 1 1 d . . . S1 S 0.25128(14) 0.31062(12) 0.37365(9) 0.0355(3) Uani 1 1 d . . . C1 C 0.2033(6) 0.4721(5) 0.0672(4) 0.0420(11) Uani 1 1 d . . . O1 O 0.2016(4) 0.4977(4) -0.0278(3) 0.0662(10) Uani 1 1 d . . . C2 C 0.1215(6) 0.5776(6) 0.2863(4) 0.0512(12) Uani 1 1 d . . . O2 O 0.0747(6) 0.6736(4) 0.3291(4) 0.0905(13) Uani 1 1 d . . . C3 C -0.0223(6) 0.2683(5) 0.1555(4) 0.0398(10) Uani 1 1 d . . . O3 O -0.1666(4) 0.1757(4) 0.1160(3) 0.0592(9) Uani 1 1 d . . . C4 C 0.4114(6) 0.1883(5) 0.0721(4) 0.0479(12) Uani 1 1 d . . . O4 O 0.4440(5) 0.1789(4) -0.0224(3) 0.0734(11) Uani 1 1 d . . . C5 C 0.4735(6) 0.1000(5) 0.2923(5) 0.0538(13) Uani 1 1 d . . . O5 O 0.5536(6) 0.0371(5) 0.3409(4) 0.0992(14) Uani 1 1 d . . . C6 C 0.1442(6) 0.0302(6) 0.1634(4) 0.0443(11) Uani 1 1 d . . . O6 O 0.0174(5) -0.0864(4) 0.1275(3) 0.0680(10) Uani 1 1 d . . . C7 C 0.4587(5) 0.6178(5) 0.2911(4) 0.0483(12) Uani 1 1 d . . . H7A H 0.4797 0.7176 0.2585 0.058 Uiso 1 1 calc R . . H7B H 0.4923 0.6435 0.3809 0.058 Uiso 1 1 calc R . . C8 C 0.5278(6) 0.5095(5) 0.2336(4) 0.0432(11) Uani 1 1 d . . . H8A H 0.5721 0.5369 0.1588 0.052 Uiso 1 1 calc R . . C9 C 0.6012(6) 0.4090(5) 0.2911(4) 0.0494(12) Uani 1 1 d . . . H9A H 0.6304 0.4408 0.3808 0.059 Uiso 1 1 calc R . . H9B H 0.7047 0.3971 0.2596 0.059 Uiso 1 1 calc R . . C10 C 0.0442(5) 0.1667(5) 0.4042(4) 0.0388(10) Uani 1 1 d . . . H10A H -0.0216 0.2279 0.4426 0.047 Uiso 1 1 calc R . . H10B H -0.0346 0.0962 0.3266 0.047 Uiso 1 1 calc R . . C11 C 0.0854(5) 0.0611(5) 0.4874(4) 0.0400(10) Uani 1 1 d . . . H11A H 0.1631 0.1319 0.5653 0.048 Uiso 1 1 calc R . . H11B H 0.1530 0.0015 0.4495 0.048 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 0.0400(4) 0.0298(3) 0.0311(4) 0.0080(3) 0.0114(3) 0.0133(3) Fe2 0.0364(3) 0.0343(4) 0.0372(4) 0.0064(3) 0.0107(3) 0.0139(3) S1 0.0403(6) 0.0337(6) 0.0288(6) 0.0081(4) 0.0106(5) 0.0081(5) C1 0.041(3) 0.042(3) 0.046(3) 0.019(2) 0.016(2) 0.013(2) O1 0.069(2) 0.091(3) 0.049(2) 0.040(2) 0.0221(19) 0.029(2) C2 0.058(3) 0.044(3) 0.057(3) 0.012(2) 0.023(2) 0.021(3) O2 0.110(3) 0.071(3) 0.106(3) -0.002(2) 0.042(3) 0.054(3) C3 0.051(3) 0.036(3) 0.036(3) 0.009(2) 0.013(2) 0.019(2) O3 0.0453(19) 0.048(2) 0.069(2) 0.0069(17) 0.0028(17) 0.0051(17) C4 0.046(3) 0.044(3) 0.046(3) 0.005(2) 0.016(2) 0.008(2) O4 0.077(2) 0.071(2) 0.052(2) -0.0031(18) 0.030(2) 0.005(2) C5 0.050(3) 0.039(3) 0.072(4) 0.010(2) 0.009(3) 0.020(2) O5 0.092(3) 0.086(3) 0.134(4) 0.042(3) -0.001(3) 0.053(3) C6 0.050(3) 0.044(3) 0.044(3) 0.008(2) 0.016(2) 0.023(2) O6 0.063(2) 0.049(2) 0.071(3) -0.0012(18) 0.0115(19) 0.003(2) C7 0.041(3) 0.037(3) 0.054(3) 0.009(2) 0.005(2) 0.000(2) C8 0.036(2) 0.038(2) 0.044(3) 0.010(2) 0.015(2) -0.002(2) C9 0.035(2) 0.045(3) 0.059(3) 0.006(2) 0.017(2) 0.004(2) C10 0.041(2) 0.046(3) 0.035(2) 0.017(2) 0.017(2) 0.018(2) C11 0.044(2) 0.040(3) 0.037(2) 0.013(2) 0.016(2) 0.013(2)