Proton-transfer salts between an EDT-TTF derivative having imidazole-ring and anilic acids: multi-dimensional networks by acid‒base hydrogen-bonds, π-stacks and chalcogen atom interactions
Murata, Tsuyoshi; Yakiyama, Yumi; Nakasuji, Kazuhiro; Morita, Yasushi; CrystEngComm 13 (2011) 3689–; doi:10.1039/c1ce05326d

data_7206029
_publ_section_title
;
 Proton-transfer salts between an EDT-TTF derivative having
 imidazole-ring and anilic acids: multi-dimensional networks by
 acid--base hydrogen-bonds, \p-stacks and chalcogen atom interactions
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3689
_journal_paper_doi               10.1039/c1ce05326d
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H9 N2 S6, C8 N2 O4'
_chemical_formula_sum            'C15 H9 N3 O2 S6'
_chemical_formula_weight         455.61
_chemical_name_common            (EDTTTFImH)2(CNA)
_chemical_name_systematic
;
(EDTTTFImH)2(CNA)
;
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-03-16T19:25:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.16(3)
_cell_angle_beta                 114.66(2)
_cell_angle_gamma                112.01(2)
_cell_formula_units_Z            2
_cell_length_a                   9.762(5)
_cell_length_b                   10.467(8)
_cell_length_c                   10.572(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     885.7(10)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8728
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3198
_reflns_number_total             3992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05326d.txt
_cod_data_source_block           texray
_cod_database_code               7206029