<i>N</i>,<i>N</i>-Dimethyl-5-dimethylamino-3-(1-pyrrolyl)-2,4-pentadieniminium tetrafluoroborate
Ferguson, George; McAlees, Alan J.; McCrindle, Robert; Acta Crystallographica Section E 57 (2001) o295–o297; doi:10.1107/S1600536801003166

data_2200187
_publ_section_title
;<i>N</i>,<i>N</i>-Dimethyl-5-dimethylamino-3-(1-pyrrolyl)-2,4-pentadieniminium
 tetrafluoroborate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o295
_journal_page_last               o297
_journal_paper_doi               10.1107/S1600536801003166
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C13 H20 N3 1+, B F4 1-'
_chemical_formula_moiety         'C13 H20 N3 1+, B F4 1-'
_chemical_formula_sum            'C13 H20 B F4 N3'
_chemical_formula_weight         305.13
_chemical_name_systematic
;
N,N-dimethyl-5-dimethylamino-3-(pyrrole)-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                 121.987(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.882(3)
_cell_length_b                   10.366(2)
_cell_length_c                   24.064(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      12.78
_cell_measurement_theta_min      10.39
_cell_volume                     3148.6(10)
_computing_cell_refinement       'SET4 and CELDIM (Nonius 1992)'
_computing_data_collection       'CAD-4-PC Software (Nonius, 1992)'
_computing_data_reduction        'HELENA in PLATON (Spek, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) and PLATON'
_computing_publication_material
'SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full .946
_diffrn_measured_fraction_theta_max .837
_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  .036
_diffrn_reflns_av_sigmaI/netI    .0621
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5728
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .30
_refine_diff_density_max         .449
_refine_diff_density_min         -.249
_refine_ls_extinction_coef       .0060(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          .1429
_refine_ls_R_factor_gt           .0611
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1129P)^2^+0.6033P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2197
_reflns_number_gt                2271
_reflns_number_total             4505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6050.cif
_cod_data_source_block           I
_cod_original_cell_volume        3148.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200187
_cod_database_fobs_code          2200187