Crystal structure of the co-crystal salt 2-amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate
Bosch, Eric; Acta Crystallographica Section E 75 (2019) 284–287; doi:10.1107/S2056989019001294

data_2242839
_publ_section_title
;
 Crystal structure of the co-crystal salt 2-amino-6-bromopyridinium
 2,3,5,6-tetrafluorobenzoate
;
_journal_coeditor_code           PK2612
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              284
_journal_page_last               287
_journal_paper_doi               10.1107/S2056989019001294
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C5 H6 Br1 N2 + , C7 H1 F4 O2 -'
_chemical_formula_moiety         'C7 H1 F4 O2, C5 H6 Br1 N2'
_chemical_formula_sum            'C12 H7 Br F4 N2 O2'
_chemical_formula_weight         367.11
_chemical_name_common
;
2-Amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate
;
_chemical_name_systematic
;
2-Amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 111.8410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7230(9)
_cell_length_b                   6.5757(4)
_cell_length_c                   15.3224(10)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.71
_cell_volume                     1283.42(14)
_computing_cell_refinement
;
SMART (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XSEED (Barbour, 2001)
;
_computing_publication_material
;
XSEED (Barbour, 2001)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16099
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.3891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                2395
_reflns_number_total             2847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2612sup1.cif
_cod_data_source_block           I
_cod_database_code               2242839
_cod_database_fobs_code          2242839
_shelx_hkl_checksum              30957
_shelx_res_checksum              83764