Magnetic and Conducting Properties of New Halide-Bridged Mixed-Valence CuI-CuII 1D Coordination Polymers Including a Hexamethylene Dithiocarbamate Ligand
Takashi Okubo; Naoya Tanaka; Kyung Ho Kim; Hironobu Yone; Masahiko Maekawa; Takayoshi Kuroda-Sowa; Inorganic Chemistry 49 (2010) 3700–3702; doi:10.1021/ic1003098

data_4315345
_publ_section_title
;
 Magnetic and Conducting Properties of New Halide-Bridged Mixed-Valence
 CuI-CuII 1D Coordination Polymers Including a Hexamethylene
 Dithiocarbamate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3700
_journal_page_last               3702
_journal_paper_doi               10.1021/ic1003098
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C18 H30 Br2 Cu3 N4 S4 '
_chemical_formula_sum            'C18 H30 Br2 Cu3 N4 S4'
_chemical_formula_weight         781.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.96(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.467(14)
_cell_length_b                   8.278(6)
_cell_length_c                   15.967(15)
_cell_measurement_reflns_used    11343
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1330(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3026
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    5.718
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_correction_T_min  0.061
_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    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             774.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3026
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2416
_reflns_number_total             3026
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic1003098_si_001_2.cif
_cod_data_source_block           '_060828Pm5'
_cod_original_formula_sum        'C18 H30 Br2 Cu3 N4 S4 '
_cod_database_code               4315345