1,3-Thiazole-4-carbonitrile
Fait, Martin J. G.; Spannenberg, Anke; Kondratenko, Evgenii V.; Linke, David; IUCrData 6 (2021) x211332–; doi:10.1107/S2414314621013328

data_1565824
_publ_section_title
;
 1,3-Thiazole-4-carbonitrile
;
_journal_coeditor_code           HB4395
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x211332
_journal_paper_doi               10.1107/S2414314621013328
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C4 H2 N2 S'
_chemical_formula_moiety         'C4 H2 N2 S'
_chemical_formula_sum            'C4 H2 N2 S'
_chemical_formula_weight         110.14
_chemical_name_systematic
;
1,3-Thiazole-4-carbonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.084(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7924(3)
_cell_length_b                   19.8932(18)
_cell_length_c                   6.3155(5)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.68
_cell_measurement_theta_min      4.45
_cell_volume                     476.37(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2015) and Mercury (Macrae et al., 2020)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL2018/3</i> (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4709
_diffrn_reflns_theta_full        66.676
_diffrn_reflns_theta_max         66.676
_diffrn_reflns_theta_min         4.445
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0638P)^2^+0.0618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                783
_reflns_number_total             854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4395sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565824
_shelx_hkl_checksum              35893
_shelx_res_checksum              277
_cod_database_fobs_code 1565824