One-Dimensional CuBr42- Ion Array and CuBr3- Ion Chain Included in the π Conducting Framework Composed of Bis(methylthio)tetrathiafulvalenothioquinone- -1,3-dithiocarbonatodithiolemethide Molecules
Takuya Matsumoto; Yohsuke Kamada; Toyonari Sugimoto; Toshiji Tada; Satoru Noguchi; Hiroyuki Nakazumi; Takashi Kawakami; Kizashi Yamaguchi; Motoo Shiro; Inorganic Chemistry 42 (2003) 8638–8645; doi:10.1021/ic0300971

data_4312746
_publ_contact_author_email       toyonari@iwate.riast.osakafu-u.ac.jp
_publ_contact_author_fax         0722-52-4175
_publ_contact_author_name        'T. Matsumoto'
_publ_contact_author_phone       0722-52-4175
_publ_section_title
;
 One-Dimensional CuBr42- Ion Array and CuBr3- Ion Chain Included in the \p
 Conducting Framework Composed of
 Bis(methylthio)tetrathiafulvalenothioquinone-
 -1,3-dithiocarbonatodithiolemethide Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8638
_journal_page_last               8645
_journal_paper_doi               10.1021/ic0300971
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '1(C12 H6 O S11 1+), Cu0.75 Br2.5 1-'
_chemical_formula_sum            'C12 H6 Br2.5 Cu0.75 O S11'
_chemical_formula_weight         766.26
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      73
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   6.949(3)
_cell_length_b                   38.09(2)
_cell_length_c                   33.12(1)
_cell_measurement_reflns_used    19314
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.0
_cell_volume                     8766(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.144
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33901
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_exptl_absorpt_coefficient_mu    6.371
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4088
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                1564
_reflns_number_total             4096
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0300971_2.cif
_cod_data_source_block           xr0536r
_cod_original_cell_volume        8767(6)
_cod_original_formula_sum        'C12 H6 Br2.50 Cu0.75 O S11 '
_cod_database_code               4312746