Formation and characterization of Co(III)-semiquinonate phenoxyl radical species.
Shimazaki, Yuichi; Kabe, Ryota; Huth, Stefan; Tani, Fumito; Naruta, Yoshinori; Yamauchi, Osamu; Inorganic chemistry 46 (2007) 6083–6090; doi:10.1021/ic700596g

data_4339041
_publ_section_title
;
 Formation and characterization of Co(III)-semiquinonate phenoxyl radical
 species.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6083
_journal_page_last               6090
_journal_paper_doi               10.1021/ic700596g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C29 H37 Cl Co N4 O'
_chemical_formula_weight         552.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.223(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.382(1)
_cell_length_b                   11.971(2)
_cell_length_c                   21.791(3)
_cell_measurement_reflns_used    35410
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     2878.1(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48002
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6558
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4366
_reflns_number_total             6558
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic700596g-file004.cif
_cod_data_source_block           shimazaki
_cod_original_cell_volume        2878(2)
_cod_original_formula_sum        'C29 H37 Cl Co N4 O '
_cod_database_code               4339041