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_4320041
_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            'C51.5 H35.5 Co N6.5 O2'
_chemical_formula_weight         836.29
_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                 101.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.231(3)
_cell_length_b                   23.566(3)
_cell_length_c                   14.537(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      14.23
_cell_measurement_theta_min      11.91
_cell_volume                     4449.1(13)
_computing_cell_refinement       'Rigaku AFC7 software 1997'
_computing_data_collection       'Rigaku AFC7 software 1997'
_computing_data_reduction        'TeXsan (Swepston, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku AFC-7 diffractometer'
_diffrn_measurement_method       w/2t
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '18 kW rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8147
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0651
_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^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                4468
_reflns_number_total             8147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001442e_1.cif
_cod_data_source_block           bd1044
_cod_original_formula_sum        'C51.50 H35.50 Co N6.50 O2'
_cod_database_code               4320041