Hydrogen-bonded supramolecular (2,2'-bi-1H-benzimidazole)(2-(2-1H-benzimidazolyl)-1H-benzimidazolium+)2(Cl–) as an electron donor in a TCNQ complex
Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi; Saito, Gunzi; CrystEngComm 5 (2003) 54–; doi:10.1039/b210879h

data_7204565
_publ_section_title
;
 Hydrogen-bonded supramolecular
 (2,2'-bi-1H-benzimidazole)(2-(2-1H-benzimidazolyl)-1H-benzimidazolium+)2(Cl--)
 as an electron donor in a TCNQ complex
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              54
_journal_paper_doi               10.1039/b210879h
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C54 H36 Cl2 N16 '
_chemical_formula_sum            'C54 H36 Cl2 N16'
_chemical_formula_weight         979.89
_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             2002-07-24
_audit_creation_method           'by CrystalStructure v3.00'
_cell_angle_alpha                79.86(1)
_cell_angle_beta                 89.486(5)
_cell_angle_gamma                78.146(6)
_cell_formula_units_Z            1
_cell_length_a                   8.135(2)
_cell_length_b                   12.011(3)
_cell_length_c                   12.048(2)
_cell_measurement_reflns_used    6139
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1133.7(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8974
_diffrn_measured_fraction_theta_max 0.8974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4663
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.960
_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    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.599
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3552
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.2430
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
33118.3000    46030.0000    13416.0000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3552
_reflns_number_total             4662
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b210879h.txt
_cod_data_source_block           aku
_cod_original_cell_volume        1133.6(4)
_cod_original_formula_sum        'C54 H36 Cl2 N16 '
_cod_database_code               7204565