Metal-Insulator Transition of Charge-Transfer Salts Based on Unsymmetrical Donor DMET and Metal Halide Anions (DMET)4(MCl4)(TCE)2 (M = Mn, Co, Cu, Zn; TCE = 1,1,2-trichloroethane)
Hiroshi Ito; Daichi Suzuki; Harutaka Watanabe; Hisaaki Tanaka; Shin-ichi Kuroda; Masamichi Umemiya; Norihito Kobayashi; Makoto Goto; Ken-ichi Sugiura; Hitoshi Miyasaka; Shinya Takaishi; Takashi Kajiwara; Masahiro Yamashita; Eiji Ohmichi; Toshihito Osada; Journal of the American Chemical Society 129 (2007) 8510–8518; doi:10.1021/ja070672q

data_4109631
_publ_section_title
;
 Metal-Insulator Transition of Charge-Transfer Salts Based on
 Unsymmetrical Donor DMET and Metal Halide Anions (DMET)4(MCl4)(TCE)2 (M =
 Mn, Co, Cu, Zn; TCE = 1,1,2-trichloroethane)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8510
_journal_page_last               8518
_journal_paper_doi               10.1021/ja070672q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C44 H46 Cl10 S16 Se8 Zn '
_chemical_formula_sum            'C44 H46 Cl10 S16 Se8 Zn'
_chemical_formula_weight         2139.40
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                82.204(3)
_cell_angle_beta                 88.008(3)
_cell_angle_gamma                84.742(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8579(10)
_cell_length_b                   10.5377(11)
_cell_length_c                   18.060(2)
_cell_measurement_reflns_used    6218
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.0
_cell_volume                     1662.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.8111
_diffrn_measured_fraction_theta_max 0.8111
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15420
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_description       block
_exptl_crystal_F_000             1038.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11871
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^+4.1951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                13807
_reflns_number_total             15420
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja070672qsi20070130_072550.cif
_cod_data_source_block           '_DMET4ZnCl4TCE2'
_cod_original_formula_sum        'C44 H46 Cl10 S16 Se8 Zn '
_cod_database_code               4109631