Hydrogen-Bond Architectures of Protonated 4,4′-Biimidazolium Derivatives and Oligo(imidazolium)s in Charge-Transfer Salts with Tetracyanoquinodimethane
Murata, Tsuyoshi; Morita, Yasushi; Yakiyama, Yumi; Yamamoto, Yosuke; Yamada, Satoru; Nishimura, Yoshie; Nakasuji, Kazuhiro; Crystal Growth & Design 8 (2008) 3058–; doi:10.1021/cg800202n

data_4503650
_publ_section_title
;
 Hydrogen-Bond Architectures of Protonated 4,4&#x2032;-Biimidazolium
 Derivatives and Oligo(imidazolium)s in Charge-Transfer Salts with
 Tetracyanoquinodimethane
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3058
_journal_paper_doi               10.1021/cg800202n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C10 H16 N4, C12 H4 N4, C1 H4 O1'
_chemical_formula_sum            'C48 H36 N16 O2'
_chemical_formula_weight         868.93
_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                88.74(1)
_cell_angle_beta                 73.716(9)
_cell_angle_gamma                89.33(1)
_cell_formula_units_Z            1
_cell_length_a                   7.170(1)
_cell_length_b                   11.630(2)
_cell_length_c                   13.215(2)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.5
_cell_volume                     1057.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR-2002
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9780
_diffrn_measured_fraction_theta_max 0.9760
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12083
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             452.00
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3768
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0050Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2680
_reflns_number_gt                2143
_reflns_number_total             3777
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg800202n-file002.cif
_cod_data_source_block           '_AC0773'
_cod_original_formula_sum        'C48 H36 N16 O2 '
_cod_database_code               4503650