1-Vinyl-4-imidazoline-2-thione
Lampl, Martin; Laus, Gerhard; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig; IUCrData 2 (2017) x171207–; doi:10.1107/S241431461701207X

data_1546923
_publ_section_title
;
 1-Vinyl-4-imidazoline-2-thione
;
_journal_coeditor_code           QM4003
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x171207
_journal_paper_doi               10.1107/S241431461701207X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C5 H6 N2 S'
_chemical_formula_moiety         'C5 H6 N2 S'
_chemical_formula_sum            'C5 H6 N2 S'
_chemical_formula_weight         126.18
_chemical_melting_point          418
_chemical_name_systematic
;
1-Vinyl-4-imidazoline-2-thione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'SHELXL-2014/7 (Sheldrick, 2015)'
_cell_angle_alpha                90
_cell_angle_beta                 108.1390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7775(3)
_cell_length_b                   9.6848(3)
_cell_length_c                   12.1792(4)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.9
_cell_volume                     1208.06(6)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
XT in SHELXTL (Bruker, 2014)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         2.895
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.0068(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0314P)^2^+1.0869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1114
_reflns_number_total             1187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm4003sup1.cif
_cod_data_source_block           I
_cod_database_code               1546923
_cod_database_fobs_code          1546923
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              47309
_shelx_res_checksum              32126