1:1 Complexes of Dimethylthio- and Ethylenedithio-tetrathiafulvalenothioquinone- 1,3-dithiolemethides with CuBr2 as a New Type of π/d Molecular System
Masaki Iwamatsu; Tsuyoshi Kominami; Kazumasa Ueda; Toyonari Sugimoto; Tomohiro Adachi; Hideo Fujita; Harukazu Yoshino; Yoshiyuki Mizuno; Keizo Murata; Motoo Shiro; Inorganic Chemistry 39 (2000) 3810–3815; doi:10.1021/ic0001098

data_4321252
_publ_contact_author_address
; Research Institute for Advanced Science and Technology,
  Osaka Prefecture University, Gakuen-cho 1-2, Sakai,
  Osaka 599-8570, Japan
;
_publ_contact_author_email       toyonari@riast.osakafu-u.ac.jp
_publ_contact_author_fax         81(722)524175
_publ_contact_author_name        'Dr Toyonari Sugimoto'
_publ_contact_author_phone       81(722)524175
_publ_section_title
;
 1:1 Complexes of Dimethylthio- and
 Ethylenedithio-tetrathiafulvalenothioquinone- 1,3-dithiolemethides with
 CuBr2 as a New Type of \p/d Molecular System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3810
_journal_page_last               3815
_journal_paper_doi               10.1021/ic0001098
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C11.5 H8 Br2 Cu O0.5 S10'
_chemical_formula_weight         698.14
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                104.79(2)
_cell_angle_beta                 106.80(2)
_cell_angle_gamma                101.32(3)
_cell_formula_units_Z            2
_cell_length_a                   11.628(4)
_cell_length_b                   12.719(4)
_cell_length_c                   8.479(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.1
_cell_volume                     1110.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.9'
_computing_molecular_graphics    'teXsan Ver. 1.9'
_computing_publication_material  'teXsan Ver. 1.9'
_computing_structure_refinement  'teXsan Ver. 1.9'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.123
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5422
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        -0.14
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.533
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.0110
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00063(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1073
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2256
_reflns_number_total             5080
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0001098_1.cif
_cod_data_source_block           (1)JCuBr2
_cod_original_formula_sum        'C11.50 H8 Br2 Cu O0.50 S10'
_cod_database_code               4321252