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_4078526
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C38 H40 Cl2 Fe N4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C40 H44 Cl2 Fe N4 O0.5'
_chemical_formula_weight         715.56
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.1173(15)
_cell_length_b                   25.346(4)
_cell_length_c                   32.221(6)
_cell_measurement_reflns_used    11658
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.50
_cell_volume                     7446(2)
_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      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            60223
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.946
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7645 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.006(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     764
_refine_ls_number_reflns         16187
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 4.2000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                13411
_reflns_number_total             16976
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300298q_si_001.cif
_cod_data_source_block           1b
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H88 Cl4 Fe2 N8 O'
_cod_original_formula_weight         1431.13
_cod_original_formula_moiety         'C80 H88 Cl4 Fe2 N8 O'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        7446(3)
_cod_database_code               4078526