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_4312745
_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         'C12 H6 O S11 '
_chemical_formula_sum            'C12 H6 O S11'
_chemical_formula_weight         518.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.10(1)
_cell_angle_beta                 103.56(1)
_cell_angle_gamma                101.68(1)
_cell_formula_units_Z            4
_cell_length_a                   8.395(2)
_cell_length_b                   14.273(4)
_cell_length_c                   16.517(3)
_cell_measurement_reflns_used    8913
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1879.5(8)
_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    SIR92
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.9845
_diffrn_measured_fraction_theta_max 0.9845
_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  0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17839
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8468
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                4397
_reflns_number_total             8468
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0300971_1.cif
_cod_data_source_block           yk102301
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H6 O S11 '
_cod_database_code               4312745