Synthesis and Properties of New Tetrathiapentalene Donors Composed of Vinylogous TTFs
Iwamoto, Shintaro; Watanabe, Shunsuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Misaki, Yohji; Chemistry Letters 37 (2008) 82–; doi:10.1246/cl.2008.82

data_8000194
_publ_section_title
;
 Synthesis and Properties of New Tetrathiapentalene Donors Composed of
 Vinylogous TTFs
;
_journal_issue                   1
_journal_name_full               'Chemistry Letters'
_journal_page_first              82
_journal_paper_doi               10.1246/cl.2008.82
_journal_volume                  37
_journal_year                    2008
_chemical_formula_moiety         'C9 H8 S6 '
_chemical_formula_sum            'C9 H8 S6'
_chemical_formula_weight         308.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.486(3)
_cell_length_b                   19.419(8)
_cell_length_c                   8.545(4)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1238.3(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9233
_diffrn_measured_fraction_theta_max 0.9233
_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  0.048
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.02
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3648
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0015Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                3648
_reflns_number_total             8830
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '__te-bisEDT-4'
_cod_original_cell_volume        1238.2(9)
_cod_original_formula_sum        'C9 H8 S6 '
_cod_database_code               8000194