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_4335089
_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 Cu0.50 F6 N O2 S5 '
_chemical_formula_sum            'C20 H10 Cu0.5 F6 N O2 S5'
_chemical_formula_weight         602.37
_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                90.0000
_cell_angle_beta                 102.817(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.347(4)
_cell_length_b                   18.490(8)
_cell_length_c                   14.046(6)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      1.9
_cell_volume                     2367.0(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21307
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1206.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     323
_refine_ls_number_reflns         1909
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    8.9325    -9.1020    5.5900
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                1865
_reflns_number_total             6727
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4005246_si_002_2.cif
_cod_data_source_block           '__Cu(hfac)2(TTF-CH=CH-BTA)2'
_cod_original_cell_volume        2366.9(18)
_cod_original_formula_sum        'C20 H10 Cu0.50 F6 N O2 S5 '
_cod_database_code               4335089