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_4339043
_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            'C45 H55 Cl3 Co N3 O7'
_chemical_formula_weight         915.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.78(3)
_cell_angle_beta                 90.25(2)
_cell_angle_gamma                95.51(3)
_cell_formula_units_Z            2
_cell_length_a                   9.248(3)
_cell_length_b                   12.351(4)
_cell_length_c                   19.719(6)
_cell_measurement_reflns_used    20712
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2230.3(12)
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9747
_diffrn_measured_fraction_theta_max 0.9747
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21452
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.981
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9919
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.0151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                8900
_reflns_number_total             9919
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic700596g-file008.cif
_cod_data_source_block           SHIMAZAKI
_cod_original_cell_volume        2230(3)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C45 H55 Cl3 Co N3 O7 '
_cod_database_code               4339043