(Cyclopentadienyl)iron(II) Complexes of N-Heterocyclic Carbenes Bearing a Malonate or Imidate Backbone: Synthesis, Structure, and Catalytic Potential in Hydrosilylation
César, Vincent; Misal Castro, Luis C.; Dombray, Thomas; Sortais, Jean-Baptiste; Darcel, Christophe; Labat, Stéphane; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Brousses, Rémy; Lugan, Noël; Lavigne, Guy; Organometallics 32 (2013) 4643–; doi:10.1021/om400625q

data_4081350
_publ_section_title
;
 (Cyclopentadienyl)iron(II) Complexes of N-Heterocyclic Carbenes Bearing a
 Malonate or Imidate Backbone: Synthesis, Structure, and Catalytic
 Potential in Hydrosilylation
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4643
_journal_paper_doi               10.1021/om400625q
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration -
_chemical_formula_moiety         'C30 H30 Fe1 N2 O4 '
_chemical_formula_sum            'C30 H30 Fe N2 O4'
_chemical_formula_weight         538.393
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro
_cell_angle_alpha                109.600(3)
_cell_angle_beta                 101.558(4)
_cell_angle_gamma                96.302(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6895(8)
_cell_length_b                   9.9041(8)
_cell_length_c                   14.4926(12)
_cell_measurement_reflns_used    145564
_cell_measurement_temperature    100
_cell_measurement_theta_max      57.80
_cell_measurement_theta_min      2.19
_cell_volume                     1259.82(18)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            312535
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        51.44
_diffrn_reflns_theta_max         57.80
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.36685
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         23392
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0169
_refine_ls_wR_factor_ref         0.0169
_reflns_number_gt                23392
_reflns_number_total             23392
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            om400625q_si_002.cif
_cod_data_source_block           3Me
_cod_original_formula_sum        'C30 H30 Fe1 N2 O4 '
_cod_database_code               4081350