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_2022623
_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_formula_iupac          'C H4 N5 +, C7 H3 N2 O7 -'
_chemical_formula_moiety         'C H4 N5 +, C7 H3 N2 O7 -'
_chemical_formula_sum            'C8 H7 N7 O7'
_chemical_formula_weight         313.21
_chemical_name_systematic
;
5-Aminotetrazolium 3,5-dinitrosalicylate
;
_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 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.646(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2591(3)
_cell_length_b                   11.1312(5)
_cell_length_c                   17.2257(9)
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.0830
_cell_measurement_theta_min      6.5320
_cell_volume                     1186.50(10)
_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                 'hybrid photon counting detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'AFC12: Kappa 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4182
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.339
_diffrn_reflns_theta_min         4.746
_diffrn_source                   'Rotating Anode'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.434
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0876P)^2^+0.0468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3644
_reflns_number_total             4182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3022sup1.cif
_cod_data_source_block           II
_cod_database_code               2022623
_shelx_hkl_checksum              7420
_shelx_res_checksum              46676
_cod_database_fobs_code 2022623