#------------------------------------------------------------------------------
#$Date: 2022-10-29 15:06:44 +0300 (Sat, 29 Oct 2022) $
#$Revision: 278874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022689
loop_
_publ_author_name
'Mandal, Koushik'
'Sarkar, Sounak'
'Ghosh, Peuli'
'Hathwar, Venkatesha R.'
'Chopra, Deepak'
_publ_section_title
;
 Quantitative insights into noncovalent interactions involving halogen and
 tetrel bonds in 2,4,6-trimethylpyrylium tetrafluoroborate
;
_journal_coeditor_code           QZ3001
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622009469
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C8 H11 O +, B F4 -'
_chemical_formula_moiety         'C8 H11 O +, B F4 -'
_chemical_formula_sum            'C8 H11 B F4 O'
_chemical_formula_weight         209.98
_chemical_name_systematic
;
2,4,6-Trimethylpyrylium tetrafluoroborate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7906(5)
_cell_length_b                   9.6859(5)
_cell_length_c                   9.8673(5)
_cell_measurement_reflns_used    4437
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.93
_cell_volume                     935.72(8)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009), PARST (Nardelli,
1995)
and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9024
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.880
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0354
_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/[σ²(Fo²)+(0.0398P)²+0.3609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1236
_reflns_number_total             1424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qz3001sup1.cif
_cod_data_source_block           I
_cod_database_code               2022689
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.36037(9) 0.250000 0.45429(10) 0.0311(2) Uani d 1 . .
F F2 0.15210(10) 0.250000 0.35656(9) 0.0276(2) Uani d 1 . .
F F3 0.18515(8) 0.36760(7) 0.55250(7) 0.03065(19) Uani d 1 . .
O O1 0.48551(10) 0.250000 0.72254(9) 0.0156(2) Uani d 1 . .
C C1 0.81897(17) 0.250000 0.44989(17) 0.0261(3) Uani d 1 . .
C C2 0.70202(14) 0.250000 0.54682(13) 0.0176(3) Uani d 1 . .
C C3 0.64482(10) 0.37372(10) 0.59278(10) 0.0178(2) Uani d 1 . .
H H3 0.681194 0.459536 0.563280 0.022(3) Uani calc 1 . .
C C4 0.53671(10) 0.37110(9) 0.68004(9) 0.0160(2) Uani d 1 . .
C C5 0.46353(11) 0.49183(10) 0.73635(11) 0.0207(2) Uani d 1 . .
H H5A 0.367463 0.488407 0.708666 0.031 Uiso calc 1 . .
H H5B 0.505327 0.576926 0.702199 0.031 Uiso calc 1 . .
H H5C 0.469335 0.490109 0.835489 0.033(4) Uani calc 1 . .
B B1 0.22013(15) 0.250000 0.47869(16) 0.0159(3) Uani d 1 . .
H H1A 0.786(2) 0.250000 0.360(3) 0.050(7) Uiso d 1 . .
H H1B 0.872(2) 0.1699(19) 0.4604(19) 0.062(5) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 O1 C4 . 7_565 121.74(11) ?
C2 C1 H1A . . 110.0(15) ?
C2 C1 H1B . 7_565 110.6(12) ?
C2 C1 H1B . . 110.6(12) ?
H1A C1 H1B . 7_565 106.9(14) ?
H1A C1 H1B . . 106.9(14) ?
H1B C1 H1B . 7_565 112(2) ?
C3 C2 C1 7_565 . 121.02(6) ?
C3 C2 C1 . . 121.02(6) ?
C3 C2 C3 7_565 . 117.96(13) ?
C2 C3 H3 . . 120.0 ?
C4 C3 C2 . . 119.96(10) ?
C4 C3 H3 . . 120.0 ?
O1 C4 C3 . . 120.19(9) ?
O1 C4 C5 . . 113.09(8) ?
C3 C4 C5 . . 126.71(9) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
F1 B1 F3 . . 109.39(8) ?
F1 B1 F3 . 7_565 109.39(8) ?
F2 B1 F1 . . 108.99(12) ?
F2 B1 F3 . 7_565 109.77(8) ?
F2 B1 F3 . . 109.77(8) ?
F3 B1 F3 7_565 . 109.51(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 B1 . 1.3940(17) ?
F2 B1 . 1.3769(18) ?
F3 B1 . 1.3947(11) ?
O1 C4 7_565 1.3428(10) ?
O1 C4 . 1.3428(10) ?
C1 C2 . 1.492(2) ?
C1 H1A . 0.94(2) ?
C1 H1B . 0.938(19) ?
C1 H1B 7_565 0.938(19) ?
C2 C3 7_565 1.3983(12) ?
C2 C3 . 1.3983(12) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.3646(14) ?
C4 C5 . 1.4797(14) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 179.13(12) ?
C2 C3 C4 O1 . . . . 0.37(15) ?
C2 C3 C4 C5 . . . . -179.06(10) ?
C3 C2 C3 C4 7_565 . . . 0.15(19) ?
C4 O1 C4 C3 7_565 . . . -0.91(17) ?
C4 O1 C4 C5 7_565 . . . 178.59(7) ?

_cod_database_fobs_code 2022689
