Crystal structures, and electrical conduction and magnetic properties in CuCl4 salts of dimethylthio- and ethylenedithio-tetrathiafulvalenothioquinone-1,3-dithiolemethides
Iwamatsu, Masaki; Kominami, Tsuyoshi; Ueda, Kazumasa; Sugimoto, Toyonari; Tada, Toshiji; Nishimura, Kei-ichiro; Adachi, Tomohiro; Fujita, Hideo; Guo, Fangzhun; Yokogawa, Shoichi; Yoshino, Harukazu; Murata, Keizo; Shiro, Motoo; Journal of Materials Chemistry 11 (2001) 385–; doi:10.1039/b006173p

data_7204020
_publ_section_title
;
 Crystal structures, and electrical conduction and magnetic properties
 in CuCl4 salts of dimethylthio- and
 ethylenedithio-tetrathiafulvalenothioquinone-1,3-dithiolemethides
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              385
_journal_paper_doi               10.1039/b006173p
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C35 H18 Cl4 Cu S31'
_chemical_formula_weight         1637.75
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 95.552(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.738(1)
_cell_length_b                   10.6239(3)
_cell_length_c                   16.3825(6)
_cell_measurement_reflns_used    5037
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      3.0
_cell_volume                     5844.4(3)
_computing_cell_refinement       P
_computing_data_collection       P
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_molecular_graphics    'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      203.2
_diffrn_measured_fraction_theta_full 0.8814
_diffrn_measured_fraction_theta_max 0.8814
_diffrn_measurement_device_type  'Imaging Plate'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5037
_diffrn_reflns_theta_full        24.8
_diffrn_reflns_theta_max         24.8
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3284.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.0572
_refine_ls_goodness_of_fit_ref   1.0572
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4533
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.0130
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1698
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                3004
_reflns_number_total             5037
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b006173p.txt
_cod_data_source_block           (2)3CuCl4
_cod_original_cell_volume        5844.5(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7204020