Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids
Nirmal Ram, Jeyaraman Selvaraj; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Cordes, David Bradford; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622006519

data_2022622
_publ_section_title
;
 Structure determination and Hirshfeld surface analysis of new cocrystal
 and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted
 carboxylic acids
;
_journal_coeditor_code           ZO3022
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622006519
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C H3 N5, 4C7 H6 O4, 6H2 O'
_chemical_formula_moiety         'C H3 N5, 4(C7 H6 O4), 6(H2 O)'
_chemical_formula_sum            'C29 H39 N5 O22'
_chemical_formula_weight         809.65
_chemical_name_systematic
;
5-Aminotetrazole--3,5-dihydroxybenzoic acid--water (1/4/6)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.454(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4539(6)
_cell_length_b                   29.9892(15)
_cell_length_c                   13.1934(10)
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.8940
_cell_measurement_theta_min      2.0910
_cell_volume                     3587.3(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020), PLATON (Spek, 2020) and
POVRay (Cason, 2004)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'Fixed \c 2 circle'
_diffrn_measurement_device_type  'Rigaku SCXMini'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'SHINE graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22166
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.746
_diffrn_reflns_theta_min         2.106
_diffrn_source                   'Sealed Tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1769 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al</i>., 2013)
;
_refine_ls_abs_structure_Flack   0.4(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11003
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                5256
_reflns_number_total             11003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3022sup1.cif
_cod_data_source_block           I
_cod_database_code               2022622
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              60219
_shelx_res_checksum              63764
_cod_database_fobs_code 2022622