Synthesis, crystal structure determination and Hirshfeld surface analysis of three new salt forms of creatinine with hydrobromic acid, 3-aminobenzoic acid and 3,5-dinitrobenzoic acid
Jeyaraman Selvaraj, Nirmalram; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Jegan Jennifer, Samson; Mathivathanan, Logesh; Abdul Razak, Ibrahim; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622006684

data_2022649
_publ_section_title
;
 Synthesis, crystal structure determination and Hirshfeld surface analysis
 of three new salt forms of creatinine with hydrobromic acid,
 3-aminobenzoic acid and 3,5-dinitrobenzoic acid
;
_journal_coeditor_code           DG3030
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622006684
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C7 H3 N2 O6 +, C4 H8 N3 O -'
_chemical_formula_moiety         'C7 H3 N2 O6 +, C4 H8 N3 O -'
_chemical_formula_sum            'C11 H11 N5 O7'
_chemical_formula_weight         325.25
_chemical_name_common
;
Creatininium 3,5-dinitrobenzoate
;
_chemical_name_systematic
;
2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 3,5-dinitrobenzoate
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.696(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4175(8)
_cell_length_b                   22.634(3)
_cell_length_c                   11.3668(16)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     1377.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae <i>et al.</i>, 2020)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.799
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'COLOUR LESS'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0937P)^2^+1.0476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                2272
_reflns_number_total             3163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3030sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022649
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              84858
_shelx_res_checksum              4194
_cod_database_fobs_code 2022649