An anion‒radical salt of 1-(4-cyanobenzyl)-4-methylpyridinium cations and 7,7,8,8-tetracyanoquinodimethane anions
Wang, Peng-Fei; Zhou, Hong-Bo; Chen, You-Cun; Acta Crystallographica Section E 63 (2007) o1110–o1112; doi:10.1107/S1600536807003686

data_2212433
_publ_section_title
;
 An anion--radical salt of 1-(4-cyanobenzyl)-4-methylpyridinium cations
 and 7,7,8,8-tetracyanoquinodimethane anions
;
_journal_coeditor_code           AT2213
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1110
_journal_page_last               o1112
_journal_paper_doi               10.1107/S1600536807003686
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H13 N2 + , C12 H4 N4 -'
_chemical_formula_moiety         'C14 H13 N2 + , C12 H4 N4 -'
_chemical_formula_sum            'C26 H17 N6'
_chemical_formula_weight         413.46
_chemical_name_systematic
;
1-(4-cyanobenzyl)-4-methylpyridinium 7,7,8,8-tetracyanoquinodimethanide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL97
_cell_angle_alpha                110.792(7)
_cell_angle_beta                 95.454(8)
_cell_angle_gamma                102.249(7)
_cell_formula_units_Z            2
_cell_length_a                   7.3594(15)
_cell_length_b                   11.869(2)
_cell_length_c                   13.612(3)
_cell_measurement_reflns_used    3394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.88
_cell_volume                     1067.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11982
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9920
_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    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0763P)^2^+0.0151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2822
_reflns_number_total             3915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2213.cif
_cod_data_source_block           I
_cod_original_cell_volume        1067.3(4)
_cod_database_code               2212433
_cod_database_fobs_code          2212433