The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies.
Wzgarda-Raj, Kinga; Olszewski, Adrian; Palusiak, Marcin; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624006259

data_2312555
_publ_section_title
;
 The pattern of bifurcated hydrogen bonds in thiourea cocrystals with
 diazine derivatives: experimental and quantum theoretical studies.
;
_journal_coeditor_code           DG3054
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006259
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C4 H4 N2 O, 2C H4 N2 S'
_chemical_formula_moiety         'C4 H4 N2 O, 2(C H4 N2 S)'
_chemical_formula_sum            'C6 H12 N6 O S2'
_chemical_formula_weight         248.34
_chemical_name_systematic
;
Thiourea--pyrazine <i>N</i>-oxide (2/1)
;
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 117.120(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5521(3)
_cell_length_b                   13.9524(4)
_cell_length_c                   9.9961(3)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.6210
_cell_measurement_theta_min      5.8730
_cell_volume                     1185.75(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11012
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.474
_diffrn_reflns_theta_min         5.203
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2156
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1292P)^2^+0.6566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                1857
_reflns_number_total             2156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3054sup1.cif
_cod_data_source_block           structure_I
_cod_database_code               2312555
_shelx_hkl_checksum              82449
_shelx_res_checksum              3037
_cod_database_fobs_code 2312555