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_4312390
_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_sum            'C30 H24 Br6 Cu4 S24'
_chemical_formula_weight         1887.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.723(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   53.06(1)
_cell_length_b                   6.611(1)
_cell_length_c                   15.030(3)
_cell_measurement_reflns_used    8291
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5224.4(16)
_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 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_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  0.067
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56605
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.199
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.400
_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         2.96
_refine_diff_density_min         -2.73
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6076
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.0032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                4304
_reflns_number_total             6076
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0344362si20030708_063044.cif
_cod_data_source_block           '_021212'
_cod_original_cell_volume        5224.3(1)
_cod_original_formula_sum        'C30 H24 Br6 Cu4 S24 '
_cod_database_code               4312390