Hexakis(dimethyl sufoxide-κ<i>O</i>)iron(III) tribromide
Martínez-Alanis, Paulina R.; Toscano, Rubén A.; Castillo, Ivan; Acta Crystallographica Section E 61 (2005) m2179–m2180; doi:10.1107/S1600536805030886

data_2206950
_publ_section_title
;
 Hexakis(dimethyl sufoxide-\k<i>O</i>)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