A new (monohydrate) form of 3,5-dicarboxyanilinium nitrate: crystal structure and Hirshfeld surface analysis
Boutebdja, Mehdi; Benarous, Nesrine; Boulkedid, Ahlem Linda; Lehleh, Asma; Beghidja, Adel; Acta Crystallographica Section E Crystallographic Communications 78 (2022) –; doi:10.1107/S2056989022010167

data_2022691
_publ_section_title
;
 A new (monohydrate) form of 3,5-dicarboxyanilinium nitrate: crystal
 structure and Hirshfeld surface analysis
;
_journal_coeditor_code           ZV2018
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989022010167
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C8 H8 N O4 +, N O3 -, H2 O'
_chemical_formula_moiety         'C8 H8 N O4 +, N O3 -, H2 O'
_chemical_formula_sum            'C8 H10 N2 O8'
_chemical_formula_weight         262.18
_chemical_name_systematic        '3,5-Dicarboxyanilinium nitrate monohydrate'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   other
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.800(2)
_cell_angle_gamma                90
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_cell_length_b                   8.5449(2)
_cell_length_c                   16.9929(4)
_cell_measurement_reflns_used    5578
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.40
_cell_volume                     2132.31(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
<i>BIS</i> (Bruker, 2014),  APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_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
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.400
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
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_exptl_absorpt_correction_T_max  0.7461
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
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_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0742P)^2^+0.5757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                3653
_reflns_number_total             4881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2018sup1.cif
_cod_data_source_block           I
_cod_database_code               2022691
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              43697
_shelx_res_checksum              67882
_cod_database_fobs_code 2022691