An ion-pair complex composed of one 1-(4-fluorobenzyl)pyridinium cation, one 7,7,8,8-tetracyanoquinodimethanide anion and a neutral 7,7,8,8-tetracyanoquinodimethane molecule
Liu, Guang-Xiang; Acta Crystallographica Section E 63 (2007) o704–o706; doi:10.1107/S1600536807000967

data_2212230
_publ_section_title
;
 An ion-pair complex composed of one 1-(4-fluorobenzyl)pyridinium
 cation, one 7,7,8,8-tetracyanoquinodimethanide anion and a neutral
 7,7,8,8-tetracyanoquinodimethane molecule
;
_journal_coeditor_code           HK2184
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o704
_journal_page_last               o706
_journal_paper_doi               10.1107/S1600536807000967
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H13 F N + , C12 H4 N4 - , C12 H4 N4'
_chemical_formula_moiety         'C13 H13 F N + , C12 H4 N4 - , C12 H4 N4'
_chemical_formula_sum            'C37 H21 F N9'
_chemical_formula_weight         610.63
_chemical_name_systematic
;
1-(4-fluorobenzyl)pyridinium 7,7,8,8-tetracyanoquinodimethanide
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                101.203(2)
_cell_angle_beta                 94.189(2)
_cell_angle_gamma                100.215(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5476(13)
_cell_length_b                   10.8917(14)
_cell_length_c                   15.346(2)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.60
_cell_volume                     1531.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_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      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0442
_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^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                2529
_reflns_number_total             5336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2184.cif
_cod_data_source_block           I
_cod_original_cell_volume        1531.1(3)
_cod_database_code               2212230
_cod_database_fobs_code          2212230