1-(<i>N</i>,<i>N</i>-Diethylamino)-2,3-diphenylcyclopropenylium tetrafluoroborate
Rozycka-Sokolowska, Ewa; Girek, Tomasz; Marciniak, Bernard; Pavlyuk, Volodymyr; Acta Crystallographica Section E 62 (2006) o274–o275; doi:10.1107/S1600536805041814

data_2207817
_publ_section_title
;
 1-(<i>N</i>,<i>N</i>-Diethylamino)-2,3-diphenylcyclopropenylium
 tetrafluoroborate
;
_journal_coeditor_code           KP6073
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o274
_journal_page_last               o275
_journal_paper_doi               10.1107/S1600536805041814
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H20 N +, B F4 -'
_chemical_formula_moiety         'C19 H20 N +, B F4 -'
_chemical_formula_sum            'C19 H20 B F4 N'
_chemical_formula_weight         349.17
_chemical_name_systematic
;
1-(N,N-Diethylamino)-2,3-diphenylcyclopropenylium 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'
_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                 121.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.216(3)
_cell_length_b                   8.004(2)
_cell_length_c                   18.5010(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1800.8(8)
_computing_cell_refinement       'DARCH Package'
_computing_data_collection       'DARCH Package (Burevestnik, 1991)'
_computing_data_reduction        'DARCH Package'
_computing_molecular_graphics    '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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  DARCH-1
_diffrn_measurement_method       'w-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'BSW x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4116
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  .997
_exptl_absorpt_correction_T_min  .979
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart,1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0553P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                2076
_reflns_number_total             4116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6073.cif
_cod_data_source_block           I
_cod_original_cell_volume        1800.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207817
_cod_database_fobs_code          2207817