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_4312393
_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 H20 Br8 Cu6 O2 S16 '
_chemical_formula_sum            'C20 H20 Br8 Cu6 O2 S16'
_chemical_formula_weight         1825.84
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.342(1)
_cell_length_b                   15.558(2)
_cell_length_c                   28.721(5)
_cell_measurement_reflns_used    14395
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4174.4(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 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_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  0.096
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            88193
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    11.512
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.905
_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         4.57
_refine_diff_density_min         -3.98
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4625
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.0033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                2648
_reflns_number_total             4778
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0344362si20030708_063147.cif
_cod_data_source_block           '_021125'
_cod_original_cell_volume        4174(1)
_cod_original_formula_sum        'C20 H20 Br8 Cu6 O2 S16 '
_cod_database_code               4312393