Antiferromagnetic Interaction Achieved by a 3-D Supramolecular CuIIComplex with Pyrazino-Fused TTF as the Ligand, [CuCl2(BP-TTF)]
Ichikawa, Shun; Kimura, Shinya; Mori, Hatsumi; Yoshida, Gosuke; Tajima, Hiroyuki; Inorganic Chemistry 45 (2006) 7575–7577; doi:10.1021/ic060746j

data_4332716
_publ_section_title
;
 Antiferromagnetic Interaction Achieved by a 3-D Supramolecular
 CuIIComplex with Pyrazino-Fused TTF as the Ligand, [CuCl2(BP-TTF)]
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7575
_journal_page_last               7577
_journal_paper_doi               10.1021/ic060746j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C10 H4 Cl2 Cu N4 S4 '
_chemical_formula_sum            'C10 H4 Cl2 Cu N4 S4'
_chemical_formula_weight         442.86
_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                98.27(9)
_cell_angle_beta                 91.54(9)
_cell_angle_gamma                98.28(9)
_cell_formula_units_Z            1
_cell_length_a                   7.955(8)
_cell_length_b                   11.40(1)
_cell_length_c                   3.872(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      5.4
_cell_volume                     343.5(5)
_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    SHELXS97
_diffrn_measured_fraction_theta_full 0.9931
_diffrn_measured_fraction_theta_max 0.9931
_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_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2153
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_standards_decay_%        -1.76
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             219.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.36
_refine_diff_density_min         -3.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1163
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1163
_reflns_number_total             2153
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060746jsup1.cif
_cod_data_source_block           '_Cytidine_(Rigaku_Master_f'
_cod_original_cell_volume        343.4(6)
_cod_original_formula_sum        'C10 H4 Cl2 Cu N4 S4 '
_cod_database_code               4332716