Reactivity Modes of an Iron Bis(alkoxide) Complex with Aryl Azides: Catalytic Nitrene Coupling vs Formation of Iron(III) Imido Dimers
Bellow, James A.; Yousif, Maryam; Cabelof, Alyssa C.; Lord, Richard L.; Groysman, Stanislav; Organometallics 34 (2015) 2917–; doi:10.1021/acs.organomet.5b00231

data_4085933
_publ_section_title
;
 Reactivity Modes of an Iron Bis(alkoxide) Complex with Aryl Azides:
 Catalytic Nitrene Coupling vs Formation of Iron(III) Imido Dimers
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2917
_journal_paper_doi               10.1021/acs.organomet.5b00231
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C27 H40 Fe N O2'
_chemical_formula_weight         466.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.326(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3779(6)
_cell_length_b                   19.846(2)
_cell_length_c                   14.4267(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2576.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54958
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+1.5650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                5907
_reflns_number_total             6950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00231_si_002.cif
_cod_data_source_block           sg448_0m_compound_7
_cod_depositor_comments
'Adding full bibliography for 4085929--4085933.cif.'
_cod_original_cell_volume        2576.8(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4085933