A charge-transfer salt, 3,5-dimethyl-1-(4-nitrobenzyl)pyridinium 7,7,8,8-tetracyanoquinodimethane
Wang, Min; Zhou, Hong-Bo; Chen, You-Cun; Acta Crystallographica Section E 64 (2008) o798–; doi:10.1107/S1600536808008258

data_2218071
_publ_section_title
;
 A charge-transfer salt, 3,5-dimethyl-1-(4-nitrobenzyl)pyridinium
 7,7,8,8-tetracyanoquinodimethane
;
_journal_coeditor_code           CF2189
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o798
_journal_paper_doi               10.1107/S1600536808008258
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H15 N2 O2 + , C12 H4 N4 -'
_chemical_formula_moiety         'C14 H15 N2 O2 + , C12 H4 N4 -'
_chemical_formula_sum            'C26 H19 N6 O2'
_chemical_formula_weight         447.47
_chemical_name_systematic
;
3,5-dimethyl-1-(4-nitrobenzyl)pyridinium
7,7,8,8-tetracyanoquinodimethane
;
_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                76.194(3)
_cell_angle_beta                 75.951(3)
_cell_angle_gamma                86.933(3)
_cell_formula_units_Z            2
_cell_length_a                   8.098(2)
_cell_length_b                   9.137(2)
_cell_length_c                   16.542(4)
_cell_measurement_reflns_used    3033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.30
_cell_volume                     1153.0(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5765
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0904P)^2^+0.1284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                3255
_reflns_number_total             3998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2189.cif
_cod_data_source_block           I
_cod_database_code               2218071
_cod_database_fobs_code          2218071