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_7204019
_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            'C11 H8 Cl2 Cu0.5 S9'
_chemical_formula_weight         531.40
_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                94.11(3)
_cell_angle_beta                 109.37(3)
_cell_angle_gamma                70.69(3)
_cell_formula_units_Z            2
_cell_length_a                   9.517(4)
_cell_length_b                   14.076(6)
_cell_length_c                   7.789(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.6
_cell_volume                     928.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_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_measured_fraction_theta_full 0.9874
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5648
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_standards_decay_%        0.06
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2096
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.0402
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                2019
_reflns_number_total             5346
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b006173p.txt
_cod_data_source_block           (1)2CuCl4
_cod_original_cell_volume        928.2(7)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C11 H8 Cl2 Cu0.50 S9 '
_cod_database_code               7204019