Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B~10~) with pyrazinoic acid
Drozd, K. V.; Arkhipov, S. G.; Boldyreva, E. V.; Perlovich, G. L.; Acta Crystallographica Section E 74 (2018) 1923–1927; doi:10.1107/S2056989018016663

data_2242764
_publ_section_title
;
 Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B~10~)
 with pyrazinoic acid
;
_journal_coeditor_code           RZ5246
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1923
_journal_page_last               1927
_journal_paper_doi               10.1107/S2056989018016663
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C7 H8 N O2 +, C5 H3 N2 O2 -'
_chemical_formula_moiety         'C7 H8 N O2 +, C5 H3 N2 O2 -'
_chemical_formula_sum            'C12 H11 N3 O4'
_chemical_formula_weight         261.24
_chemical_name_common            '4-Carboxyanilinium pyrazine-2-carboxylate'
_chemical_name_systematic
;
4-Carboxyanilinium pyrazine-2-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.362(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.95842(16)
_cell_length_b                   3.73769(10)
_cell_length_c                   25.5943(6)
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      30.8900
_cell_measurement_theta_min      3.1890
_cell_volume                     567.51(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur Ruby Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9340
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.111
_diffrn_reflns_theta_min         3.198
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3244
_reflns_number_total             3426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5246sup1.cif
_cod_data_source_block           Ia
_cod_database_code               2242764
_cod_database_fobs_code          2242764
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              86091
_shelx_res_checksum              73071