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_7107681
_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            'C49 H39 Br Fe N4 O'
_chemical_formula_weight         835.60
_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                 114.087(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4227(9)
_cell_length_b                   25.958(2)
_cell_length_c                   13.1178(12)
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.38
_cell_volume                     3861.8(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25699
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                4006
_reflns_number_total             6850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31053h.txt
_cod_data_source_block           i12300mp_FeHCTPPCH3Br_cmpd2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107681