Influence of Electronic and Structural Effects on the Oxidative Behavior of Nickel Porphyrins
Karl M. Kadish; Min Lin; Eric Van Caemelbecke; Guido De Stefano; Craig J. Medforth; Daniel J. Nurco; Nora Y. Nelson; Bénédicte Krattinger; Cinzia M. Muzzi; Laurent Jaquinod; Yang Xu; David C. Shyr; Kevin M. Smith; John A. Shelnutt; Inorganic Chemistry 41 (2002) 6673–6687; doi:10.1021/ic0200702

data_4318979
_publ_section_title
;
 Influence of Electronic and Structural Effects on the Oxidative Behavior
 of Nickel Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6673
_journal_page_last               6687
_journal_paper_doi               10.1021/ic0200702
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C64 H60 N4 Ni O8, C H2 Cl2'
_chemical_formula_sum            'C65 H62 Cl2 N4 Ni O8'
_chemical_formula_weight         1156.85
_chemical_name_common            'compound 11'
_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                 122.030(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.839(12)
_cell_length_b                   17.915(9)
_cell_length_c                   16.124(8)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.7
_cell_volume                     5593(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1830
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20163
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count
;
   Measured at the beginning and end of the data collection.
;
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
   SADABS 2.0 (Sheldrick, 2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+100.4323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                2850
_reflns_number_total             3664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0200702_2.cif
_cod_data_source_block           djn165g
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4318979