#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060245.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_4060245 _journal_name_full Organometallics _journal_year 2004 _chemical_formula_sum 'C22 H18 Fe4 O12 S2' _chemical_formula_weight 761.88 _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 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_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 _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_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_database_code 4060245 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 . .