Intermediate (S = 1) spin state in five-coordinate cobalt(III): magnetic properties of N-o-hydroxy-benzamido-meso-tetraphenylporphyrin cobalt(III), Co(N-NCO(o-O)C6H4-tpp).
Cho, Cheng-Hsiung; Chien, Ting-Yuan; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2609–2614; doi:10.1039/b919686b

data_7024658
_publ_section_title
;
 Intermediate (S = 1) spin state in five-coordinate cobalt(III): magnetic
 properties of N-o-hydroxy-benzamido-meso-tetraphenylporphyrin
 cobalt(III), Co(N-NCO(o-O)C6H4-tpp).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2609
_journal_page_last               2614
_journal_paper_doi               10.1039/b919686b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C53 H33 Cl3 Ga N5 O3'
_chemical_formula_weight         963.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.500(2)
_cell_angle_beta                 84.290(2)
_cell_angle_gamma                84.643(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1417(10)
_cell_length_b                   13.6899(12)
_cell_length_c                   14.9925(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2243.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12860
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.843
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.535
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.535
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                6116
_reflns_number_total             8728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919686b.txt
_cod_data_source_block           jhc374m
_cod_database_code               7024658