#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/69/2206950.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2206950 loop_ _publ_author_name 'Mart\'inez-Alanis, Paulina R.' 'Toscano, Rub\'en A.' 'Castillo, Ivan' _publ_section_title ; Hexakis(dimethyl sufoxide-\kO)iron(III) tribromide ; _journal_coeditor_code FL6188 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2179 _journal_page_last m2180 _journal_paper_doi 10.1107/S1600536805030886 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Fe (C2 H6 O1 S1)6], 3Br -' _chemical_formula_moiety 'C12 H36 Fe O6 S6 3+, 3Br -' _chemical_formula_sum 'C12 H36 Br3 Fe O6 S6' _chemical_formula_weight 764.35 _chemical_melting_point .436E-305 _chemical_name_systematic ; Hexakis(dimethyl sufoxide-\kO)iron(III) tribromide ; _space_group_IT_number 148 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 10.7528(7) _cell_length_b 10.7528(7) _cell_length_c 22.281(3) _cell_measurement_reflns_used 2896 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 24.89 _cell_measurement_theta_min 2.37 _cell_volume 2231.0(4) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Bruker, 1999)' _diffrn_ambient_temperature 294(2) _diffrn_detector_area_resol_mean 0.661 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method \w _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 0.0441 _diffrn_reflns_av_sigmaI/netI 0.0248 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 6099 _diffrn_reflns_theta_full 24.95 _diffrn_reflns_theta_max 24.95 _diffrn_reflns_theta_min 2.37 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 4.980 _exptl_absorpt_correction_T_max 0.4138 _exptl_absorpt_correction_T_min 0.3390 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(Bruker, 1999)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.707 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1149 _exptl_crystal_size_max 0.248 _exptl_crystal_size_mid 0.248 _exptl_crystal_size_min 0.218 _refine_diff_density_max 0.270 _refine_diff_density_min -0.170 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 879 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.993 _refine_ls_R_factor_all 0.0333 _refine_ls_R_factor_gt 0.0260 _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^)+(0.037P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.0668 _reflns_number_gt 702 _reflns_number_total 879 _reflns_threshold_expression I>2\s(I) _cod_data_source_file fl6188.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 2206950 _cod_database_fobs_code 2206950 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Fe1 0.0000 0.0000 0.0000 0.0359(2) Uani d S 1 Fe Br1 0.6667 0.3333 0.08538(2) 0.0555(2) Uani d S 1 Br Br2 0.3333 0.6667 0.1667 0.0602(2) Uani d S 1 Br S1 0.09044(7) 0.27880(7) 0.07645(3) 0.0424(2) Uani d . 1 S O1 -0.03054(17) 0.13696(17) 0.04998(8) 0.0442(5) Uani d . 1 O C1 0.0776(3) 0.4140(3) 0.03621(15) 0.0670(9) Uani d . 1 C H1A 0.0999 0.4106 -0.0053 0.100 Uiso calc R 1 H H1B 0.1442 0.5064 0.0526 0.100 Uiso calc R 1 H H1C -0.0183 0.3981 0.0395 0.100 Uiso calc R 1 H C2 0.0183(3) 0.2927(3) 0.14567(13) 0.0537(8) Uani d . 1 C H2A -0.0725 0.2871 0.1389 0.081 Uiso calc R 1 H H2B 0.0831 0.3830 0.1642 0.081 Uiso calc R 1 H H2C 0.0050 0.2157 0.1716 0.081 Uiso calc R 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0296(3) 0.0296(3) 0.0486(6) 0.01479(15) 0.000 0.000 Br1 0.0544(2) 0.0544(2) 0.0578(4) 0.02718(12) 0.000 0.000 Br2 0.0434(3) 0.0434(3) 0.0939(6) 0.02170(14) 0.000 0.000 S1 0.0347(4) 0.0340(4) 0.0566(5) 0.0158(3) 0.0003(3) -0.0014(3) O1 0.0362(10) 0.0357(10) 0.0610(12) 0.0182(8) -0.0007(9) -0.0091(8) C1 0.082(2) 0.0425(17) 0.070(2) 0.0265(17) 0.0023(18) 0.0111(15) C2 0.0553(17) 0.0438(16) 0.0513(17) 0.0168(14) 0.0026(14) -0.0032(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Fe1 O1 3 12 180.00(12) O1 Fe1 O1 3 10 87.99(7) O1 Fe1 O1 12 10 92.01(7) O1 Fe1 O1 10 . 180.00(11) O1 S1 C2 . . 103.21(11) O1 S1 C1 . . 104.15(13) C2 S1 C1 . . 98.90(15) S1 O1 Fe1 . . 124.95(9) S1 C1 H1A . . 109.5 S1 C1 H1B . . 109.5 H1A C1 H1B . . 109.5 S1 C1 H1C . . 109.5 H1A C1 H1C . . 109.5 H1B C1 H1C . . 109.5 S1 C2 H2A . . 109.5 S1 C2 H2B . . 109.5 H2A C2 H2B . . 109.5 S1 C2 H2C . . 109.5 H2A C2 H2C . . 109.5 H2B C2 H2C . . 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Fe1 O1 3 2.0000(16) S1 O1 . 1.5434(17) S1 C2 . 1.766(3) S1 C1 . 1.771(3) O1 O1 11 2.778(3) O1 O1 2 2.878(3) C1 H1A . 0.9600 C1 H1B . 0.9600 C1 H1C . 0.9600 C2 H2A . 0.9600 C2 H2B . 0.9600 C2 H2C . 0.9600 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139068426