Hydrogen-Bond Interaction in Organic Conductors: Redox Activation, Molecular Recognition, Structural Regulation, and Proton Transfer in Donor-Acceptor Charge-Transfer Complexes of TTF-Imidazole
Tsuyoshi Murata; Yasushi Morita; Yumi Yakiyama; Kozo Fukui; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji; Journal of the American Chemical Society 129 (2007) 10837–10846; doi:10.1021/ja072607m

data_4109854
_publ_contact_author_address
;
    ENTER ADDRESS
;
_publ_contact_author_email       morita@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         +81-6-6850-5395
_publ_contact_author_name        'Morita Yasushi'
_publ_contact_author_phone       +81-6-6850-5393
_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_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         'C9 H7 N2 S4 2+, C6 N2 O8 2-, C2 H3 N1'
_chemical_formula_sum            'C17 H10 N5 O8 S4'
_chemical_formula_weight         540.58
_chemical_name_common            TTFIm-NA
_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'
_audit_creation_date             'Sun Jun  4 00:33:40 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                81.89(2)
_cell_angle_beta                 66.33(2)
_cell_angle_gamma                65.98(2)
_cell_formula_units_Z            2
_cell_length_a                   9.543(4)
_cell_length_b                   11.055(5)
_cell_length_c                   11.867(5)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.2
_cell_volume                     1047.0(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_molecular_graphics    'Ortep-3 for Windows'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9819
_diffrn_measured_fraction_theta_max 0.9819
_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  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10299
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             550.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.525
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3126
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                3126
_reflns_number_total             4716
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja072607msi20070707_051907.cif
_cod_data_source_block           TTF2Im-NA
_cod_original_cell_volume        1046.9(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C17 H10 N5 O8 S4 '
_cod_database_code               4109854