Hydrogen-Bonded Networks in Organic Conductors: Crystal Structures and Electronic Properties of Charge-Transfer Salts of Tetracyanoquinodimethane with 4,4'-Biimidazolium having Multi Protonated States
Yasushi Morita; Tsuyoshi Murata; Kozo Fukui; Satoru Yamada; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Hiroshi Kitagawa; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji; Journal of Organic Chemistry 70 (2005) 2739–2744; doi:10.1021/jo047768c

data_4020083
_publ_section_title
;
Hydrogen-Bonded Networks in Organic Conductors: Crystal Structures
and Electronic Properties of Charge-Transfer Salts of
Tetracyanoquinodimethane with 4,4'-Biimidazolium having Multi
Protonated States
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2739
_journal_page_last               2744
_journal_paper_doi               10.1021/jo047768c
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C6 H8 N4 2+, C12 H4 N4 1-, C12 H4 N4, H2 O'
_chemical_formula_sum            'C42 H24 N16 O2'
_chemical_formula_weight         784.77
_chemical_name_common            (4,4'-H~4~Bim)(TCNQ)~3~(H~2~O)~2~
_chemical_name_systematic
;
 Di-protonated 4,4'-Biimidazolium tetracyanoquinodimethide complex
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.422(8)
_cell_angle_beta                 96.659(10)
_cell_angle_gamma                90.102(5)
_cell_formula_units_Z            1
_cell_length_a                   7.0007(9)
_cell_length_b                   11.1965(15)
_cell_length_c                   11.5453(17)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     898.0(2)
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6255
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                2186
_reflns_number_total             3718
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4020083