Oxidation and Oxygenation of Iron Complexes of 2-Aza-21-carbaporphyrin
Krystyna Rachlewicz; Sian-Ling Wang; Jia-Ling Ko; Chen-Hsiung Hung; Lechosław Latos-Grażyński; Journal of the American Chemical Society 126 (2004) 4420–4431; doi:10.1021/ja039792y

data_4112398
_publ_section_title
;
 Oxidation and Oxygenation of Iron Complexes of 2-Aza-21-carbaporphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4420
_journal_page_last               4431
_journal_paper_doi               10.1021/ja039792y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C44 H28 Br Fe N4'
_chemical_formula_weight         748.46
_chemical_name_systematic
; 
Bromoiron(III)2-aza-21-carba-5,10,15,20-tetraphenylporphyrin 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.000(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.288(2)
_cell_length_b                   15.757(3)
_cell_length_c                   20.811(4)
_cell_measurement_temperature    298(2)
_cell_volume                     3373.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1215
_diffrn_reflns_av_sigmaI/netI    0.4771
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17738
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.7205
_exptl_absorpt_correction_T_min  0.5693
_exptl_absorpt_correction_type   'empirical Used SADABS'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.583
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.583
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1253
_reflns_number_total             5961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039792ysi20040114_112433_1.cif
_cod_data_source_block           c:\xray\h113\work\h113n
_cod_original_cell_volume        3373.5(11)
_cod_database_code               4112398