<i>N</i>,<i>N</i>-Dimethylanilinium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
Tafeenko, Viktor A.; Peschar, Rene; Kaukova, Olga V.; Schenk, Henk; Aslanov, Leonid A.; Acta Crystallographica Section C 60 (2004) o62–o64; doi:10.1107/S0108270103025940

data_2013759
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethylanilinium
 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o62
_journal_page_last               o64
_journal_paper_doi               10.1107/S0108270103025940
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C8 H12 N 1+, C8 H N4 O2 1-'
_chemical_formula_moiety         'C8 H12 N 1+, C8 H N4 O2 1-'
_chemical_formula_sum            'C16 H13 N5 O2'
_chemical_formula_weight         307.31
_chemical_melting_point          221
_chemical_name_systematic
;
N,N-dimethylanilinium
3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1H-pyrrol-2-olate
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0399(7)
_cell_length_b                   12.5636(12)
_cell_length_c                   8.6695(8)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     766.79(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2000) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5974
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                936
_reflns_number_total             1283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1710.cif
_cod_data_source_block           I
_cod_database_code               2013759
_cod_database_fobs_code          2013759