An ion-pair complex composed of two <i>N</i>-(4-cyanobenzyl)quinolinium cations, two 7,7,8,8-tetracyanoquinodimethane anions and one neutral 7,7,8,8-tetracyanoquinodimethane molecule
Wang, Peng-Fei; Liu, Guang-Xiang; Chen, You-Cun; Acta Crystallographica Section E 62 (2006) o3256–o3258; doi:10.1107/S1600536806025736

data_2209726
_publ_section_title
;
 An ion-pair complex composed of two
 <i>N</i>-(4-cyanobenzyl)quinolinium cations, two
 7,7,8,8-tetracyanoquinodimethane anions and one neutral
 7,7,8,8-tetracyanoquinodimethane molecule
;
_journal_coeditor_code           AT2050
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3256
_journal_page_last               o3258
_journal_paper_doi               10.1107/S1600536806025736
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C17 H13 N2 + , 2C12 H4 N4 1-, C12 H4 N4'
_chemical_formula_moiety         '2C17 H13 N2 + , 2C12 H4 N4 1-, C12 H4 N4'
_chemical_formula_sum            'C70 H38 N16'
_chemical_formula_weight         1103.16
_chemical_name_systematic
;
N-(4-cyanobenzyl)quinolinium--7,7,8,8-tetracyanoquinodimethane (2/3)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.327(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.083(3)
_cell_length_b                   10.8627(17)
_cell_length_c                   17.099(3)
_cell_measurement_reflns_used    3296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.29
_cell_volume                     2722.0(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14142
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0561
_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^)+0.5287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                4175
_reflns_number_total             5321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        2722.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209726
_cod_database_fobs_code          2209726