Crystal structures and Hirshfeld surface analyses of hypoxanthine salts involving 5-sulfosalicylate and perchlorate anions
Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Perdih, Franc; Jegan Jennifer, Samson; Abdul Razak, Ibrahim; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022004753

data_2244089
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of hypoxanthine salts
 involving 5-sulfosalicylate and perchlorate anions
;
_journal_coeditor_code           WM5640
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022004753
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C5 H5 N4 O +, Cl O4 -, H2 O'
_chemical_formula_moiety         'C5 H5 N4 O +, Cl O4 -, H2 O'
_chemical_formula_sum            'C5 H7 Cl N4 O6'
_chemical_formula_weight         254.60
_chemical_name_common            'Hypoxanthinium perchlorate monohydrate'
_chemical_name_systematic
;
6-Oxo-1,9-dihydropurin-7-ium perchlorate 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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.233(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0307(6)
_cell_length_b                   20.386(2)
_cell_length_c                   9.0181(10)
_cell_measurement_reflns_used    2752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.0
_cell_volume                     922.34(18)
_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
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16360
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.338
_diffrn_reflns_theta_min         1.998
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0576P)^2^+0.3728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2370
_reflns_number_total             2752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5640sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        922.33(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244089
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              77562
_shelx_res_checksum              25527
_cod_database_fobs_code 2244089