Oxygen Activation and Intramolecular C-H Bond Activation by an Amidate-Bridged Diiron(II) Complex
Matthew B. Jones; Kenneth I. Hardcastle; Karl S. Hagen; Cora E. MacBeth; Inorganic Chemistry 50 (2011) 6402–6404; doi:10.1021/ic2007183

data_4325679
_publ_section_title
;
 Oxygen Activation and Intramolecular C-H Bond Activation by an
 Amidate-Bridged Diiron(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6402
_journal_page_last               6404
_journal_paper_doi               10.1021/ic2007183
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C88 H94.5 Fe2 K N9.5 O7 P'
_chemical_formula_weight         1579.00
_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                 93.5360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7113(3)
_cell_length_b                   21.1287(4)
_cell_length_c                   28.9991(7)
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.66
_cell_measurement_theta_min      2.59
_cell_volume                     8385.1(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45418
_diffrn_reflns_theta_full        65.71
_diffrn_reflns_theta_max         65.71
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.5429
_exptl_absorpt_correction_T_min  0.1786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.142
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         13075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+7.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                10197
_reflns_number_total             13075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007183_si_002_2.cif
_cod_data_source_block           mbj_4_23s
_cod_original_formula_sum        'C88 H94.50 Fe2 K N9.50 O7 P'
_cod_database_code               4325679