4-Amino-benzoic acid 4-methyl-pyridine/4-methyl-pyridinium 4-amino-benzoate 0.58/0.42: a redetermination from the original data.
Fábry, Jan; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1508–1512; doi:10.1107/S2056989017013226

data_2311430
_publ_section_title
;
 4-Amino-benzoic acid 4-methyl-pyridine/4-methyl-pyridinium
 4-amino-benzoate 0.58/0.42: a redetermination from the original data.
;
_journal_coeditor_code           SU5390
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1508
_journal_page_last               1512
_journal_paper_doi               10.1107/S2056989017013226
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
;
0.58(C6 H7 N, C7 H7 N O2), 0.42(C6 H8 N +, C7 H6 N O2 -)
;
_chemical_formula_moiety
;
0.58(C6 H7 N, C7 H7 N O2), 0.42(C6 H8 N +, C7 H6 N O2 -)
;
_chemical_formula_sum            'C13 H14 N2 O2'
_chemical_formula_weight         230.3
_chemical_name_systematic
;
4-Aminobenzoic acid 4-methylpyridine/4-methylpyridinium 4-aminobenzoate
0.58/0.42
;
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.200(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5970(7)
_cell_length_b                   11.6665(12)
_cell_length_c                   7.6754(8)
_cell_measurement_reflns_used    2749
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      3.4
_cell_volume                     620.49(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2000)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2000)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2000)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009), <i>DIAMOND</i>
(Brandenburg & Putz, 2005) and
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_publication_material
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10064
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2325
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.08
_refine_ls_abs_structure_details
'  826 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    3
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.0349
_refine_ls_shift/su_mean         0.0056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                1330
_reflns_number_total             2144
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su5390sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2311430