Intrinsic Carrier Doping in Antiferromagnetically Interacted Supramolecular Copper Complexes with (Pyrazino)tetrathiafulvalene (Pyra-TTF) as the Ligand, [CuIICl2(pyra-TTF)] and (Pyra-TTF)2[CuI3Cl4(pyra-TTF)]
Shun Ichikawa; Shinya Kimura; Kazuyuki Takahashi; Hatsumi Mori; Gosuke Yoshida; Yuichi Manabe; Masaki Matsuda; Hiroyuki Tajima; Jun-ichi Yamaura; Inorganic Chemistry 47 (2008) 4140–4145; doi:10.1021/ic7019632

data_4304467
_publ_section_title
;
Intrinsic Carrier Doping in Antiferromagnetically Interacted Supramolecular
Copper Complexes with (Pyrazino)tetrathiafulvalene (Pyra-TTF) as the
Ligand, [CuIICl2(pyra-TTF)] and (Pyra-TTF)2[CuI3Cl4(pyra-TTF)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4140
_journal_page_last               4145
_journal_paper_doi               10.1021/ic7019632
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C24 H12 Cl4 Cu3 N6 S12 '
_chemical_formula_sum            'C24 H12 Cl4 Cu3 N6 S12'
_chemical_formula_weight         1101.57
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.387(2)
_cell_length_b                   41.838(5)
_cell_length_c                   3.8011(4)
_cell_measurement_temperature    150.1
_cell_volume                     3401.2(6)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.156
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            26236
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2180.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5033
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                2393
_reflns_number_total             5033
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7019632-file003.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_original_formula_sum        'C24 H12 Cl4 Cu3 N6 S12 '
_cod_database_code               4304467