N-Heterocyclic Carbene Complexes of Three- and Four-Coordinate Fe(I)
Ohki, Yasuhiro; Hoshino, Ryoko; Tatsumi, Kazuyuki; Organometallics 35 (2016) 1368–; doi:10.1021/acs.organomet.5b01025

data_4088335
_publ_section_title
;
 N-Heterocyclic Carbene Complexes of Three- and Four-Coordinate Fe(I)
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1368
_journal_paper_doi               10.1021/acs.organomet.5b01025
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C50 H84 F6.96 Fe N8 P'
_chemical_formula_sum            'C50 H84 F6.96 Fe N8 P'
_chemical_formula_weight         1016.32
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 91.487(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.410(6)
_cell_length_b                   11.528(3)
_cell_length_c                   20.720(5)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.25
_cell_volume                     5351(2)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1670
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21295
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2174.56
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0889P)^2^+2.3915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                5361
_reflns_number_total             6129
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5b01025_si_002.cif
_cod_data_source_block           hoshi35
_cod_original_cell_volume        5351(3)
_cod_database_code               4088335