Novel ET-Coordinated Copper(I) Complexes: Syntheses, Structures, and Physical Properties (ET = BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene)
Ryo Kanehama; Masamichi Umemiya; Fumiyasu Iwahori; Hitoshi Miyasaka; Ken-ichi Sugiura; Masahiro Yamashita; Yasukata Yokochi; Hiroshi Ito; Shin-ichi Kuroda; Hideo Kishida; Hiroshi Okamoto; Inorganic Chemistry 42 (2003) 7173–7181; doi:10.1021/ic0344362

data_4312388
_publ_section_title
;
 Novel ET-Coordinated Copper(I) Complexes: Syntheses, Structures, and
 Physical Properties (ET = BEDT-TTF =
 Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7173
_journal_page_last               7181
_journal_paper_doi               10.1021/ic0344362
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C10 H8 Br4 Cu2 S8 '
_chemical_formula_sum            'C10 H8 Br4 Cu2 S8'
_chemical_formula_weight         831.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.48(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.401(7)
_cell_length_b                   10.841(8)
_cell_length_c                   10.035(8)
_cell_measurement_reflns_used    4175
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1011.5(13)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 27.93
_diffrn_measured_fraction_theta_full 0.9836
_diffrn_measured_fraction_theta_max 0.9836
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8511
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    10.845
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.60
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.502
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1958
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.0045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                1958
_reflns_number_total             2280
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0344362si20030708_062837.cif
_cod_data_source_block           '_020806'
_cod_original_cell_volume        1011.7(1)
_cod_original_formula_sum        'C10 H8 Br4 Cu2 S8 '
_cod_database_code               4312388