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_7204022
_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
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.38(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.851(4)
_cell_length_b                   10.79(1)
_cell_length_c                   16.474(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     5991(6)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_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      293.2
_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  0.103
_diffrn_reflns_av_sigmaI/netI    0.238
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8844
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -3.45
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.816
_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         2.00
_refine_diff_density_min         -2.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.186
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         8706
_refine_ls_R_factor_all          0.2339
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.0280
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00270(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2313
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                2486
_reflns_number_total             8711
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b006173p.txt
_cod_data_source_block           (2)3CuCl4-293
_cod_original_cell_volume        5988(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7204022