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_4304466
_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         'C8 H4 Cl2 Cu N2 S4 '
_chemical_formula_sum            'C8 H4 Cl2 Cu N2 S4'
_chemical_formula_weight         390.82
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.03(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.802(2)
_cell_length_b                   6.8732(7)
_cell_length_c                   13.314(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.0
_cell_volume                     1230.5(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2008
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             772.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1356
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0007Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                1356
_reflns_number_total             2008
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7019632-file002.cif
_cod_data_source_block           '_Cytidine_(Rigaku_Master_f'
_cod_original_formula_sum        'C8 H4 Cl2 Cu N2 S4 '
_cod_database_code               4304466