Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules
Suganya, Suresh; Saravanan, Kandasamy; Jaganathan, Ramakrishnan; Kumaradhas, Poomani; Acta Crystallographica Section C 77 (2021) 790–799; doi:10.1107/S2053229621011189

data_2022499
_publ_section_title
;
 Salt formation, hydrogen-bonding patterns and supramolecular
 architectures of acridine with salicylic and hippuric acid molecules
;
_journal_coeditor_code           EF3021
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              790
_journal_page_last               799
_journal_paper_doi               10.1107/S2053229621011189
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C13 H10 N +, C9 H8 N O3 -, H2 O'
_chemical_formula_moiety         'C13 H10 N +, C9 H8 N O3 -, H2 O'
_chemical_formula_sum            'C22 H20 N2 O4'
_chemical_formula_weight         376.40
_chemical_name_common
;
Acridin-1-ium hippurate monohydrate
;
_chemical_name_systematic
;
Acridin-1-ium 2-benzamidoacetate 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     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.835(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3436(13)
_cell_length_b                   11.0761(15)
_cell_length_c                   23.123(3)
_cell_measurement_reflns_used    20467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     1880.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
PLATON (Spek, 2020),
OLEX2 (Dolomanov <i>et al.</i>, 2009) and
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20467
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.547
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      0.0
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0550P)^2^+1.0207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                3285
_reflns_number_total             4682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3021sup1.cif
_cod_data_source_block           III
_cod_database_code               2022499
_shelx_hkl_checksum              7815
_shelx_res_checksum              58748
_cod_database_fobs_code 2022499