1-(2-Methylphenyl)-4,4'-bipyridin-1-ium tetrafluoridoborate
Welton, Claire E.; Nesterov, Vladimir N.; Smucker, Bradley W.; IUCrData 7 (2022) x220248–; doi:10.1107/S2414314622002486

data_1566596
_publ_section_title
;
 1-(2-Methylphenyl)-4,4'-bipyridin-1-ium tetrafluoridoborate
;
_journal_coeditor_code           BH4067
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x220248
_journal_paper_doi               10.1107/S2414314622002486
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C17 H15 N2 +, B F4 -'
_chemical_formula_moiety         'C17 H15 N2 +, B F4 -'
_chemical_formula_sum            'C17 H15 B F4 N2'
_chemical_formula_weight         334.12
_chemical_name_systematic
;
1-(2-Methylphenyl)-4,4'-bipyridin-1-ium tetrafluoridoborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.118(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4260(5)
_cell_length_b                   9.0735(3)
_cell_length_c                   15.5434(5)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      74.8350
_cell_measurement_theta_min      4.4030
_cell_volume                     1575.54(10)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16394
_diffrn_reflns_theta_full        66.584
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         5.384
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.634
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.630
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3660
_refine_ls_wR_factor_ref         0.3782
_reflns_number_gt                2296
_reflns_number_total             2786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4067sup1.cif
_cod_data_source_block           I
_cod_database_code               1566596
_shelx_hkl_checksum              74689
_shelx_res_checksum              69714
_cod_database_fobs_code 1566596