Tris(4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')iron(II) tetrabromidoferrate(III) bromide
Abedi, Anita; Amani, Vahid; Safari, Nasser; Acta Crystallographica Section E 67 (2011) m311–m312; doi:10.1107/S1600536811004181

data_2229407
_publ_section_title
;
 Tris(4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')iron(II)
 tetrabromidoferrate(III) bromide
;
_journal_coeditor_code           HY2404
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m311
_journal_page_last               m312
_journal_paper_doi               10.1107/S1600536811004181
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C6 H4 N2 S2)3] [Fe Br4] Br'
_chemical_formula_moiety         'C18 H12 Fe N6 S6 2+, Br4 Fe -, Br -'
_chemical_formula_sum            'C18 H12 Br5 Fe2 N6 S6'
_chemical_formula_weight         1015.95
_chemical_name_systematic
;
Tris(4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')iron(II)
tetrabromidoferrate(III) bromide
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.0638(7)
_cell_length_b                   12.0638(7)
_cell_length_c                   17.6907(13)
_cell_measurement_reflns_used    1635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.0
_cell_volume                     2229.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8430
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    8.141
_exptl_absorpt_correction_T_max  0.086
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1455
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.777
_refine_ls_abs_structure_details 'Flack (1983), 1195 Friedel pairs'
_refine_ls_abs_structure_Flack   0.021(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2427
_reflns_number_total             2508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2404.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2229407
_cod_database_fobs_code          2229407