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_4318980
_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         'C60 H40 F20 N4 Ni, 4(H2 O)'
_chemical_formula_sum            'C60 H48 F20 N4 Ni O4'
_chemical_formula_weight         1327.73
_chemical_name_common            'compound 15'
_chemical_name_systematic
;
   Ni(II) 5,10,15,20-tetra(pentafluorophenyl)-2,3,7,8,12,13,17,18-
octaethylporphyrin
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 108.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.945(5)
_cell_length_b                   8.2758(17)
_cell_length_c                   14.357(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     2922.2(11)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5.1 (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      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3654
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
   XABS2, an empirical absorption program.
   S.R. Parkin, B. Moezzi, and H. Hope, J. Appl. Crystallogr., 1995, V.
58, p. 53.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0838P)^2^+3.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                3075
_reflns_number_total             3590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0200702_3.cif
_cod_data_source_block           rgk82
_cod_original_cell_volume        2922.2(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4318980