5-Dimethylamino-<i>N</i>,<i>N</i>-dimethyl-3-(4-pyridyl)-2,4-pentadieniminium tetrafluoroborate
Ferguson, George; Jennings, Michael C.; McAlees, Alan J.; McCrindle, Robert; Acta Crystallographica Section E 57 (2001) o202–o204; doi:10.1107/S1600536801002008

data_2200103
_publ_section_title
;5-Dimethylamino-<i>N</i>,<i>N</i>-dimethyl-3-(4-pyridyl)-2,4-pentadieniminium
 tetrafluoroborate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o202
_journal_page_last               o204
_journal_paper_doi               10.1107/S1600536801002008
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H20 N3 1+, B F4 1-'
_chemical_formula_moiety         'C14 H20 N3, B F4'
_chemical_formula_sum            'C14 H20 B F4 N3'
_chemical_formula_weight         317.14
_chemical_name_systematic
;
5-Dimethylamino-N,N-dimethyl-3-(4-pyridyl)-2,4-pentadieniminium
tetrafluoroborate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.578(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.982(2)
_cell_length_b                   10.492(2)
_cell_length_c                   19.950(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      11.23
_cell_measurement_theta_min      9.12
_cell_volume                     1601.3(6)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'HELENA in PLATON (Spek, 2001)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0181
_diffrn_reflns_av_sigmaI/netI    .0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3931
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .20
_refine_diff_density_max         .363
_refine_diff_density_min         -.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .0927
_refine_ls_R_factor_gt           .0565
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.6393P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1949
_reflns_number_gt                2306
_reflns_number_total             3482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6013.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200103
_cod_database_fobs_code          2200103