Dinuclear Iron(0) Complexes of N-Heterocyclic Carbenes
Hashimoto, Takayoshi; Hoshino, Ryoko; Hatanaka, Tsubasa; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Organometallics 33 (2014) 921–; doi:10.1021/om401039z

data_4082357
_publ_section_title
;
 Dinuclear Iron(0) Complexes of N-Heterocyclic Carbenes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              921
_journal_paper_doi               10.1021/om401039z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C54 H72 Fe2 N4'
_chemical_formula_sum            'C54 H72 Fe2 N4'
_chemical_formula_weight         888.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.9691(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.7323(14)
_cell_length_b                   14.9184(11)
_cell_length_c                   21.0208(18)
_cell_measurement_reflns_used    8731
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     4899.7(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39129
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            dark-Red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10764
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.9550\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                7251
_reflns_number_total             11046
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om401039z_si_002.cif
_cod_data_source_block           2b_(Fe2IPr2)
_cod_database_code               4082357