Pyridine-3-carbonitrile–chloranilic acid–acetonitrile (2/1/2)
Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 65 (2009) o2467–; doi:10.1107/S1600536809036605

data_2223477
_publ_section_title
;
 Pyridine-3-carbonitrile--chloranilic acid--acetonitrile (2/1/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2467
_journal_paper_doi               10.1107/S1600536809036605
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2C6 H4 N2, C6 H2 Cl2 O4, 2C2 H3 N'
_chemical_formula_moiety         '2(C6 H4 N2), C6 H2 Cl2 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C22 H16 Cl2 N6 O4'
_chemical_formula_weight         499.31
_chemical_name_common
;
Pyridine-3-carbonitrile--chloranilic acid (2/1) acetonitrile disolvate
;
_chemical_name_systematic
;
Pyridine-3-carbonitrile--chloranilic acid--acetonitrile (2/1/2)
;
_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
_cell_angle_alpha                105.302(4)
_cell_angle_beta                 90.0058(14)
_cell_angle_gamma                90.847(5)
_cell_formula_units_Z            1
_cell_length_a                   3.91269(16)
_cell_length_b                   10.8937(9)
_cell_length_c                   13.5966(5)
_cell_measurement_reflns_used    6412
_cell_measurement_temperature    180.0(10)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.1
_cell_volume                     558.93(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC, 2004) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0495P)^2^+0.1506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2592
_reflns_number_total             3232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2901.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C22 H16 Cl2 N6 O4 '
_cod_database_code               2223477
_cod_database_fobs_code          2223477