A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Dhivya, Durairaj; Jegan Jennifer, Samson; Abdul Razak, Ibrahim; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022005278

data_2244101
_publ_section_title
;
 A study of the crystal structures, supramolecular patterns and Hirshfeld
 surfaces of bromide salts of hypoxanthine and xanthine
;
_journal_coeditor_code           JQ2017
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022005278
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C5 H5 N4 O2 +, Br -, H2 O'
_chemical_formula_moiety         'C5 H5 N4 O2 +, Br -, H2 O'
_chemical_formula_sum            'C5 H7 Br N4 O3'
_chemical_formula_weight         251.06
_chemical_name_common
;
Xanthinium bromide monohydrate
;
_chemical_name_systematic
;
2,6-Dioxo-2,3,6,9-tetrahydro-1<i>H</i>-purin-7-ium bromide 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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.003(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9225(2)
_cell_length_b                   22.7572(17)
_cell_length_c                   7.5601(5)
_cell_measurement_reflns_used    1418
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.9
_cell_volume                     825.18(9)
_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 <i>POVRay</i> (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip,2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.796
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5810
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.649
_diffrn_reflns_theta_min         2.907
_exptl_absorpt_coefficient_mu    4.963
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.308
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0151P)^2^+1.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                1418
_reflns_number_total             1855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2017sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244101
_shelx_estimated_absorpt_t_min   0.172
_shelx_estimated_absorpt_t_max   0.310
_shelx_hkl_checksum              78331
_shelx_res_checksum              56844
_cod_database_fobs_code 2244101