Reactivity of a Bis(amidinato)iron(II) Complex [Fe(MesC(NPri)2)2] toward Some Oxidizing Reagents
Long Zhang; Li Xiang; Yihua Yu; Liang Deng; Inorganic Chemistry 52 (2013) 5906–5913; doi:10.1021/ic400053g

data_4334861
_publ_section_title
;
 Reactivity of a Bis(amidinato)iron(II) Complex [Fe(MesC(NPri)2)2] toward
 Some Oxidizing Reagents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5906
_journal_page_last               5913
_journal_paper_doi               10.1021/ic400053g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C40 H59 Fe N5'
_chemical_formula_weight         665.77
_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           SHELXL-97
_cell_angle_alpha                101.176(2)
_cell_angle_beta                 90.958(2)
_cell_angle_gamma                108.057(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5695(12)
_cell_length_b                   12.4002(17)
_cell_length_c                   19.574(3)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      2.47
_cell_volume                     1933.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11272
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         11272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.2645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                8695
_reflns_number_total             11272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400053g_si_002_4.cif
_cod_data_source_block           4a
_cod_original_cell_volume        1933.4(5)
_cod_database_code               4334861