Interior Aliphatic C-H Bond Activation on Iron(II) N-Confused Porphyrin through Synergistic Nitric Oxide Binding and Iron Oxidation
Wei-Min Ching; Chen-Hsiung Hung; Chem.Commun. 48 (2012) 4989–; doi:10.1039/c2cc31053h

data_7107684
_publ_section_title
;
 Interior Aliphatic C-H Bond Activation on Iron(II) N-Confused Porphyrin
 through Synergistic Nitric Oxide Binding and Iron Oxidation
;
_journal_name_full               Chem.Commun.
_journal_page_first              4989
_journal_paper_doi               10.1039/c2cc31053h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C46.5 H33 B Cl3 F4 Fe N5 O'
_chemical_formula_weight         926.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.319(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.1501(17)
_cell_length_b                   13.7918(6)
_cell_length_c                   19.1196(9)
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.22
_cell_volume                     8081.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26554
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0454
_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^)+(0.1000P)^2^+0.6866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                5606
_reflns_number_total             7214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31053h.txt
_cod_data_source_block           i11970mc_FeHCTPPCH2NO_BF4_cmpd5
_cod_original_cell_volume        8081.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C46.50 H33 B Cl3 F4 Fe N5 O'
_cod_database_code               7107684