Pyridine 1:1 adducts of urea (Z′ = 1) and thiourea (Z′ = 8)
Strey, Mark; Jones, Peter G.; Acta Crystallographica Section C Structural Chemistry 74 (2018) –; doi:10.1107/S2053229618002632

data_2021052
_publ_section_title
;
 Pyridine 1:1 adducts of urea (Z&#x2032; = 1) and thiourea (Z&#x2032; = 8)
;
_journal_coeditor_code           OV3109
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229618002632
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C5 H5 N, C H4 N2 S'
_chemical_formula_moiety         'C5 H5 N, C H4 N2 S'
_chemical_formula_sum            'C6 H9 N3 S'
_chemical_formula_weight         155.22
_chemical_name_systematic
;
Pyridine--thiourea (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 95.778(4)
_cell_angle_gamma                90
_cell_formula_units_Z            32
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_cell_length_b                   8.4863(4)
_cell_length_c                   34.1306(17)
_cell_measurement_reflns_used    11298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5930
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_cell_volume                     6372.9(5)
_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
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
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SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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'Oxford Diffraction Xcalibur diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scan'
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_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            142848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<b>(Reference</b>)
;
_exptl_crystal_colour            colourless
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_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0278P)^2^+4.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1103
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_cod_database_fobs_code          2021052
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              2200
_shelx_res_checksum              38640