Zwitterionic pi-radical involving EDT-TTF-imidazole and F4TCNQ: redox properties and self-assembled structure by hydrogen-bonds and multiple S...S interactions.
Murata, Tsuyoshi; Morita, Yasushi; Yakiyama, Yumi; Nishimura, Yoshie; Ise, Tomoaki; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Nakasuji, Kazuhiro; Chemical communications (Cambridge, England)  (2007) 4009–4011; doi:10.1039/b707113b

data_7102174
_publ_section_title
;
 Zwitterionic pi-radical involving EDT-TTF-imidazole and F4TCNQ: redox
 properties and self-assembled structure by hydrogen-bonds and multiple
 S...S interactions.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4009
_journal_page_last               4011
_journal_paper_doi               10.1039/b707113b
_journal_year                    2007
_chemical_formula_moiety         'C23 H7 F4 N6 S6, C4 H8 O, 2(C2 H3 N)'
_chemical_formula_sum            'C31 H21 F4 N8 O S6'
_chemical_formula_weight         789.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.751(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.050(7)
_cell_length_b                   25.24(2)
_cell_length_c                   12.334(8)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.8
_cell_volume                     3326(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9705
_diffrn_measured_fraction_theta_max 0.9705
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23718
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1612.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.522
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7402
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                5520
_reflns_number_total             7402
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b707113b.txt
_cod_data_source_block           tm5307
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C31 H21 F4 N8 O S6 '
_cod_database_code               7102174