<i>N</i>-Methylpyridinium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
Tafeenko, Viktor A.; Nikolaev, Aleksander N.; Peschar, Rene; Kaukova, Olga V.; Schenk, Henk; Aslanov, Leonid A.; Acta Crystallographica Section C 60 (2004) o297–o299; doi:10.1107/S0108270104005372

data_2014082
_publ_section_title
;
 <i>N</i>-Methylpyridinium
 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o297
_journal_page_last               o299
_journal_paper_doi               10.1107/S0108270104005372
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H8 N 1+, C8 H N4 O2 1-'
_chemical_formula_moiety         'C6 H8 N 1+, C8 H N4 O2 1-'
_chemical_formula_sum            'C14 H9 N5 O2'
_chemical_formula_weight         279.26
_chemical_melting_point          195
_chemical_name_systematic
;
N-methylpiridinium
3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1H-pyrrol-2-olate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.006(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   19.854(2)
_cell_length_b                   9.8278(11)
_cell_length_c                   22.198(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41
_cell_measurement_theta_min      28
_cell_volume                     4095.2(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2000; ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8264
_diffrn_reflns_theta_full        71.97
_diffrn_reflns_theta_max         71.97
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.7078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                4686
_reflns_number_total             8037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1438.cif
_cod_data_source_block           I
_cod_original_cell_volume        4095.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014082
_cod_database_fobs_code          2014082