Ni(III) Complex of an N-Confused Porphyrin Inner C-Oxide
Ziwei Xiao; Brian O. Patrick; David Dolphin; Inorganic Chemistry 42 (2003) 8125–8127; doi:10.1021/ic020701s

data_4312644
_publ_section_title
;
 Ni(III) Complex of an N-Confused Porphyrin Inner C-Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8125
_journal_page_last               8127
_journal_paper_doi               10.1021/ic020701s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C54 H42 Cl2 N5 Ni O'
_chemical_formula_weight         906.54
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 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                 93.004(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2291(14)
_cell_length_b                   8.6451(5)
_cell_length_c                   25.7622(17)
_cell_measurement_temperature    173(2)
_cell_volume                     4721.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10590
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.568
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0710
_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^)+(0.1257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                6256
_reflns_number_total             10590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020701s.cif
_cod_data_source_block           NiCTTPO
_cod_database_code               4312644