Bis[μ-3,5-bis(pyridin-2-yl)-1<i>H</i>-pyrazole]bis[dibromidoiron(III)]
Katsuta, Nagisa; Mishima, Akio; Fuyuhiro, Akira; Hayami, Shinya; Kawata, Satoshi; Acta Crystallographica Section E 69 (2013) m574–; doi:10.1107/S1600536813026573

data_2238748
_publ_section_title
;
 Bis[\m-3,5-bis(pyridin-2-yl)-1<i>H</i>-pyrazole]bis[dibromidoiron(III)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m574
_journal_paper_doi               10.1107/S1600536813026573
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe2 (C13 H9 N4)2 Br4]'
_chemical_formula_moiety         'C26 H18 Br4 Fe2 N8'
_chemical_formula_sum            'C26 H18 Br4 Fe2 N8'
_chemical_formula_weight         873.79
_chemical_name_systematic
;
Bis[\m-3,5-bis(pyridin-2-yl)-1<i>H</i>-pyrazole]bis[dibromidoiron(III)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.646(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.180(4)
_cell_length_b                   14.857(3)
_cell_length_c                   10.530(3)
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.09
_cell_volume                     2834.8(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16288
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.711
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                2730
_reflns_number_total             3246
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5304.cif
_cod_data_source_block           I
_cod_original_cell_volume        2834.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238748