5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione hemihydrate
Razzoqova, Surayyo Razzoqovna; Kadirova, Shaxnoza; Ashurov, Jamshid Mengnorovich; Rakhmonova, Dilnoza Salamovna; Ziyaev, Abdukhakim; Parpiev, Nusrat Agzamovich; IUCrData 4 (2019) x191532–; doi:10.1107/S2414314619015323

data_1552921
_publ_section_title
;
 5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione hemihydrate
;
_journal_coeditor_code           WM4116
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191532
_journal_paper_doi               10.1107/S2414314619015323
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C8 H6 N2 O2 S, 0.5(H2 O)'
_chemical_formula_moiety         'C8 H6 N2 O2 S, 0.5(H2 O)'
_chemical_formula_sum            'C8 H7 N2 O2.5 S'
_chemical_formula_weight         203.21
_chemical_name_systematic
;
5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.512(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3881(12)
_cell_length_b                   4.6912(3)
_cell_length_c                   22.4928(18)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1790
_cell_measurement_theta_min      5.4340
_cell_volume                     1714.4(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5850
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.063
_diffrn_reflns_theta_min         3.965
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                1256
_reflns_number_total             1767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4116sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2022-09-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_moiety     '2(C8 H6 N2 O2 S), H2 O'
_cod_original_formula_iupac      '2C8 H6 N2 O2 S, H2 O'
_cod_original_formula_sum        'C16 H14 N4 O5 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     406.43
_cod_database_code               1552921
_cod_database_fobs_code          1552921
_shelx_hkl_checksum              25131
_shelx_res_checksum              80132