Structural and Oxo-Transfer Reactivity Differences of Hexacoordinate and Pentacoordinate (Nitro)(tetraphenylporphinato)cobalt(III) Derivatives
John Goodwin; Rosa Bailey; William Pennington; Roger Rasberry; Tony Green; Shira Shasho; May Yongsavanh; Valerie Echevarria; Jessica Tiedeken; Christina Brown; George Fromm; Stephanie Lyerly; Natalie Watson; Amy Long; Nick De Nitto; Inorganic Chemistry 40 (2001) 4217–4225; doi:10.1021/ic001442e

data_4320042
_publ_section_title
;
 Structural and Oxo-Transfer Reactivity Differences of Hexacoordinate and
 Pentacoordinate (Nitro)(tetraphenylporphinato)cobalt(III) Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4217
_journal_page_last               4225
_journal_paper_doi               10.1021/ic001442e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C50 H32 Cl5 Co10.5 N6 O2'
_chemical_formula_weight         1544.83
_chemical_name_systematic
; 
 ? 
;
_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                 105.613(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3698(9)
_cell_length_b                   23.216(3)
_cell_length_c                   15.1300(3)
_cell_measurement_reflns_used    17890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.1
_cell_volume                     4523.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Mercury AFC8S'
_diffrn_measurement_method       /w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9358
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type
;
REQABA Empirical Absorption Correction, Version 1.1-03101998, 
Robert A. Jacobson, Molecular Structure Corp. 1996-1998
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3034
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                5615
_reflns_number_total             9358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001442e_2.cif
_cod_data_source_block           cd0133
_cod_original_formula_sum        'C50 H32 Cl5 Co10.50 N6 O2'
_cod_database_code               4320042