CuII and CuI Coordination Complexes Involving Two Tetrathiafulvalene-1,3-benzothiazole Hybrid Ligands and Their Radical Cation Salts
Sayo Yokota; Keijiro Tsujimoto; Sadayoshi Hayashi; Fabrice Pointillart; Lahcène Ouahab; Hideki Fujiwara; Inorganic Chemistry 52 (2013) 6543–6550; doi:10.1021/ic4005246

data_4335090
_publ_contact_author_email       hfuji@c.s.osakafu-u.ac.jp
_publ_contact_author_fax         +81-72-254-9818
_publ_contact_author_name        'Prof. Hideki Fujiwara'
_publ_contact_author_phone       +81-72-254-9818
_publ_section_title
;
 CuII and CuI Coordination Complexes Involving Two
 Tetrathiafulvalene-1,3-benzothiazole Hybrid Ligands and Their Radical
 Cation Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6543
_journal_page_last               6550
_journal_paper_doi               10.1021/ic4005246
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C20 H10 As Cu0.50 F12 N O2 S5 '
_chemical_formula_sum            'C20 H10 As Cu0.5 F12 N O2 S5'
_chemical_formula_weight         791.28
_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                65.509(2)
_cell_angle_beta                 78.065(3)
_cell_angle_gamma                78.086(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7572(10)
_cell_length_b                   11.2053(11)
_cell_length_c                   14.0561(14)
_cell_measurement_reflns_used    4499
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1355.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.121
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13316
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       platelet
_exptl_crystal_F_000             777.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     386
_refine_ls_number_reflns         2722
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    7.0514    2.6889    5.1016
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                1555
_reflns_number_total             6130
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4005246_si_002_3.cif
_cod_data_source_block           '_[Cu(hfac)2(TTF-CH=CH-BTA)2](AsF6)2'
_cod_original_formula_sum        'C20 H10 As Cu0.50 F12 N O2 S5 '
_cod_database_code               4335090