4-(Dimethylamino)pyridinium 2-butoxy-3-dicyanomethylene-4-oxocyclobut-1-en-1-olate
Roman I. Zubatyuk; Vyacheslav N. Baumer; Anatoliy L. Tatarets; Leonid D. Patsenker; Oleg V. Shishkin; Acta Crystallographica Section E 60 (2004) o2252–o2254; doi:10.1107/S1600536804027965

data_2204829
_publ_section_title
;
 4-(Dimethylamino)pyridinium
 2-butoxy-3-dicyanomethylene-4-oxocyclobut-1-en-1-olate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2252
_journal_page_last               o2254
_journal_paper_doi               10.1107/S1600536804027965
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C7 H11 N2 +, C11 H9 N2 O3 -'
_chemical_formula_moiety         'C7 H11 N2 +, C11 H9 N2 O3 -'
_chemical_formula_sum            'C18 H20 N4 O3'
_chemical_formula_weight         340.38
_chemical_melting_point          414
_chemical_name_systematic
;
4-(Dimethylamino)pyridinium
2-butoxy-3-dicyanomethylene-4-oxocyclobut-1-en-1-olate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.513(3)
_cell_length_b                   6.7830(17)
_cell_length_c                   12.176(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     926.7(4)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens,1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX routine CIF_UPDATE (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \q-2\q
_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  0.097
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2053
_diffrn_reflns_theta_full        26.1
_diffrn_reflns_theta_max         26.1
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.82
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0522P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                916
_reflns_number_total             1962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6225.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2204829
_cod_database_fobs_code          2204829