The bis(acetonitrile-κ<i>N</i>)bis[<i>N</i>,<i>N</i>-bis(diphenylphosphanyl)ethanamine-κ^2^<i>P</i>,<i>P</i>']iron(II) tetrabromidoferrate(II) and μ-oxido-bis[tribromidoferrate(III)] complex salts
Maithufi, Norah; Otto, Stefanus; Acta Crystallographica Section C 67 (2011) m279–m283; doi:10.1107/S0108270111026758

data_2018177
_publ_section_title
;
 The
 bis(acetonitrile-\k<i>N</i>)bis[<i>N</i>,<i>N</i>-bis(diphenylphosphanyl)ethanamine-\k^2^<i>P</i>,<i>P</i>']iron(II)
 tetrabromidoferrate(II) and \m-oxido-bis[tribromidoferrate(III)]
 complex salts
;
_journal_coeditor_code           GA3164
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m279
_journal_page_last               m283
_journal_paper_doi               10.1107/S0108270111026758
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C2 H3 N)2 (C26 H25 N P2)2] [Fe2 Br6 O]'
_chemical_formula_moiety         'C56 H56 Fe2 N4 P4, Br6 Fe2 O 2-'
_chemical_formula_sum            'C56 H56 Br6 Fe3 N4 O P4'
_chemical_formula_weight         1571.94
_chemical_name_systematic
;
bis(acetonitrile-\k<i>N</i>)bis[<i>N</i>,<i>N</i>-
bis(diphenylphosphanyl)ethanamine-\k^2^<i>P</i>,<i>P</i>']iron(II)
\m-oxido-bis[tribromidoferrate(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.365(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.928(5)
_cell_length_b                   18.352(4)
_cell_length_c                   17.243(4)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.2
_cell_volume                     5990(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64539
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.869
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.178
_refine_diff_density_min         -1.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13071
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0393P)^2^+17.4600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                10694
_reflns_number_total             13071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3164.cif
_cod_data_source_block           II
_cod_original_cell_volume        5989(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018177
_cod_database_fobs_code          2018177