Synthesis of Bis(N-heterocyclic carbene) Complexes of Iron(II) and Their Application in Hydrosilylation and Transfer Hydrogenation
Hashimoto, Takayoshi; Urban, Slawomir; Hoshino, Ryoko; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Glorius, Frank; Organometallics 31 (2012) 4474–; doi:10.1021/om300298q

data_4078527
_publ_section_title
;
 Synthesis of Bis(N-heterocyclic carbene) Complexes of Iron(II) and Their
 Application in Hydrosilylation and Transfer Hydrogenation
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4474
_journal_paper_doi               10.1021/om300298q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H54 Fe N4'
_chemical_formula_sum            'C44 H54 Fe N4'
_chemical_formula_weight         694.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 107.613(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.835(7)
_cell_length_b                   20.799(6)
_cell_length_c                   18.861(6)
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      3.10
_cell_volume                     7790(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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      113
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0972
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26769
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.140
_refine_diff_density_min         -0.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6853
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.9000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                4209
_reflns_number_total             7106
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300298q_si_001.cif
_cod_data_source_block           2
_cod_original_cell_volume        7790(5)
_cod_database_code               4078527