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_4312389
_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         'C20 H16 Br9 Cl Cu6 S16 '
_chemical_formula_sum            'C20 H16 Br9 Cl Cu6 S16'
_chemical_formula_weight         1905.17
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.620(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.708(4)
_cell_length_b                   9.219(2)
_cell_length_c                   17.087(5)
_cell_measurement_reflns_used    9010
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2168.5(10)
_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 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_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  0.100
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18467
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    12.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.917
_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         2.19
_refine_diff_density_min         -3.06
_refine_ls_abs_structure_Flack   0.62(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4485
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.13600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                4485
_reflns_number_total             5254
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0344362si20030708_063000.cif
_cod_data_source_block           '_020824'
_cod_original_cell_volume        2168(1)
_cod_original_formula_sum        'C20 H16 Br9 Cl Cu6 S16 '
_cod_database_code               4312389