1,3-Bis(pyridin-2-yl)-1<i>H</i>-benzimidazol-3-ium tetrafluoridoborate
Grieco, Gabriele; Blacque, Olivier; Berke, Heinz; Acta Crystallographica Section E 67 (2011) o2066–o2067; doi:10.1107/S1600536811027942

data_2231319
_publ_section_title
;
 1,3-Bis(pyridin-2-yl)-1<i>H</i>-benzimidazol-3-ium tetrafluoridoborate
;
_journal_coeditor_code           SU2291
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2066
_journal_page_last               o2067
_journal_paper_doi               10.1107/S1600536811027942
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H13 N4 +, B F4 -'
_chemical_formula_moiety         'C17 H13 N4 +, B F4 -'
_chemical_formula_sum            'C17 H13 B F4 N4'
_chemical_formula_weight         360.12
_chemical_name_systematic
;
1,3-Bis(pyridin-2-yl)-1<i>H</i>-benzimidazol-3-ium tetrafluoridoborate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3412(2)
_cell_length_b                   17.5051(5)
_cell_length_c                   12.2426(3)
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.77
_cell_volume                     1573.28(7)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2006), ORTEP-3 for Windows
(Farrugia, 1997) and
<i>POV-Ray for Windows</i> (Cason, 2003)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8816
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Oxford Diffraction, 2010) based on expressions derived by
Clark
& Reid (1995)]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.2418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                1543
_reflns_number_total             2014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2291.cif
_cod_data_source_block           I
_cod_database_code               2231319
_cod_database_fobs_code          2231319