Pyridinium 3-nitrobenzoate‒3-nitrobenzoic acid (1/1)
Howarth, Alexis; Barbosa, Tony J.; Zeller, Matthias; Hillesheim, Patrick C.; IUCrData 6 (2021) x210581–; doi:10.1107/S2414314621005812

data_1563506
_publ_section_title
;
 Pyridinium 3-nitrobenzoate--3-nitrobenzoic acid (1/1)
;
_journal_coeditor_code           BH4062
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x210581
_journal_paper_doi               10.1107/S2414314621005812
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C5 H6 N +, C7 H4 N O4 -, C7 H5 N O4'
_chemical_formula_moiety         'C5 H6 N +, C7 H4 N O4 -, C7 H5 N O4'
_chemical_formula_sum            'C19 H15 N3 O8'
_chemical_formula_weight         413.34
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.118(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2434(3)
_cell_length_b                   21.3584(10)
_cell_length_c                   6.8938(3)
_cell_measurement_reflns_used    3891
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.315
_cell_measurement_theta_min      2.959
_cell_volume                     917.92(7)
_computing_cell_refinement
;
SAINT (Bruker, 2020)
;
_computing_data_collection
;
APEX3 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT (Bruker, 2020)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009); Mercury (Macrae <i>et
al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010),
CSD (Groom <i>et al.</i>,  2016) and
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PhotonII CPAD'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_min         2.861
_diffrn_source                   '1 kW fine focus sealed tube X-ray source'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0440P)^2^+0.2733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                3733
_reflns_number_total             4437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh4062sup1.cif
_cod_data_source_block           I
_cod_database_code               1563506
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              15254
_shelx_res_checksum              55566
_cod_database_fobs_code 1563506