Characterization of one-electron oxidized copper(II)-salophen-type complexes; effects of electronic and geometrical structures on reactivities.
Asami, Kazutaka; Takashina, Akiko; Kobayashi, Misato; Iwatsuki, Satoshi; Yajima, Tatsuo; Kochem, Amélie; van Gastel, Maurice; Tani, Fumito; Kohzuma, Takamitsu; Thomas, Fabrice; Shimazaki, Yuichi; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2283–2293; doi:10.1039/c3dt52338a

data_7028876
_publ_section_title
;
 Characterization of one-electron oxidized copper(II)-salophen-type
 complexes; effects of electronic and geometrical structures on
 reactivities.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2283
_journal_page_last               2293
_journal_paper_doi               10.1039/c3dt52338a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C61 H76 Cu1.5 F6 N3 O3 Sb'
_chemical_formula_weight         1230.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.718(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.657(3)
_cell_length_b                   17.489(1)
_cell_length_c                   19.991(2)
_cell_measurement_reflns_used    12607
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     11686.5(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      133.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_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  0.184
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57494
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5084.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.83
_refine_diff_density_min         -2.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.561
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     681
_refine_ls_number_reflns         13357
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                12474
_reflns_number_total             13357
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt52338a.txt
_cod_data_source_block           120809
_cod_original_cell_volume        11686(1)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C61 H76 Cu1.50 F6 N3 O3 Sb '
_cod_database_code               7028876