Hydrogen-bond interaction in organic conductors: redox activation, molecular recognition, structural regulation, and proton transfer in donor-acceptor charge-transfer complexes of TTF-imidazole.
Murata, Tsuyoshi; Morita, Yasushi; Yakiyama, Yumi; Fukui, Kozo; Yamochi, Hideki; Saito, Gunzi; Nakasuji, Kazuhiro; Journal of the American Chemical Society 129 (2007) 10837–10846; doi:10.1021/ja072607m

data_4119116
_publ_section_title
;
 Hydrogen-bond interaction in organic conductors: redox activation,
 molecular recognition, structural regulation, and proton transfer in
 donor-acceptor charge-transfer complexes of TTF-imidazole.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10837
_journal_page_last               10846
_journal_paper_doi               10.1021/ja072607m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         '2(C9 H6 N2 S4), C6 O2 Cl4 1-'
_chemical_formula_sum            'C24 H12 Cl4 N4 O2 S8'
_chemical_formula_weight         786.68
_chemical_name_common            TTFIm-QCl4
_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                93.996(3)
_cell_angle_beta                 85.915(3)
_cell_angle_gamma                82.138(3)
_cell_formula_units_Z            1
_cell_length_a                   3.7573(2)
_cell_length_b                   12.2435(4)
_cell_length_c                   15.8037(5)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      69.6
_cell_measurement_theta_min      12.0
_cell_volume                     716.02(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Ortep-3 for Windows'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9389
_diffrn_measured_fraction_theta_max 0.9389
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8786
_diffrn_reflns_theta_full        69.96
_diffrn_reflns_theta_max         69.96
_exptl_absorpt_coefficient_mu    9.520
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             396.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     192
_refine_ls_number_reflns         7895
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0679P)^2^+2.3505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                1997
_reflns_number_total             2521
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja072607msup2.cif
_cod_data_source_block           '_TTFIm-QCl4'
_cod_depositor_comments          'Adding full bibliography for 4119116.cif.'
_cod_original_formula_sum        'C12 H6 Cl2 N2 O1 S4'
_cod_database_code               4119116
_cod_duplicate_entry 4109850