New Insights into the Electronic Structure and Reactivity of One-Electron Oxidized Copper(II)-(Disalicylidene)diamine Complexes
Kazutaka Asami; Kazuaki Tsukidate; Satoshi Iwatsuki; Fumito Tani; Satoru Karasawa; Linus Chiang; Tim Storr; Fabrice Thomas; Yuichi Shimazaki; Inorganic Chemistry 51 (2012) 12450–12461; doi:10.1021/ic3018503

data_4331082
_publ_section_title
;
 New Insights into the Electronic Structure and Reactivity of One-Electron
 Oxidized Copper(II)-(Disalicylidene)diamine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12450
_journal_page_last               12461
_journal_paper_doi               10.1021/ic3018503
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C44 H62 Cl2 Cu F6 N2 O2 Sb'
_chemical_formula_weight         1021.18
_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                85.91(1)
_cell_angle_beta                 77.049(10)
_cell_angle_gamma                68.70(1)
_cell_formula_units_Z            2
_cell_length_a                   11.139(2)
_cell_length_b                   11.429(2)
_cell_length_c                   20.579(4)
_cell_measurement_reflns_used    8281
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      1.9
_cell_volume                     2378.7(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9743
_diffrn_measured_fraction_theta_max 0.9743
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10567
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10567
_refine_ls_R_factor_gt           0.0622
_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         0.1602
_reflns_number_gt                7824
_reflns_number_total             10567
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic3018503_si_002.cif
_cod_data_source_block           '_Cu'
_cod_original_cell_volume        2378.7(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C44 H62 Cl2 Cu F6 N2 O2 Sb '
_cod_database_code               4331082