3-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-Perfluorooctyl)-1-vinyl-4-imidazoline-2-thione
Partl, Gabriel; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig; IUCrData 2 (2017) x170648–; doi:10.1107/S2414314617006484

data_1546730
_publ_section_title
;
 3-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-Perfluorooctyl)-1-vinyl-4-imidazoline-2-thione
;
_journal_coeditor_code           SJ4108
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170648
_journal_paper_doi               10.1107/S2414314617006484
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C13 H9 F13 N2 S'
_chemical_formula_moiety         'C13 H9 F13 N2 S'
_chemical_formula_sum            'C13 H9 F13 N2 S'
_chemical_formula_weight         472.28
_chemical_name_systematic
3-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-Perfluorooctyl)-1-vinyl-4-imidazoline-2-thione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                85.076(5)
_cell_angle_beta                 83.431(5)
_cell_angle_gamma                88.720(5)
_cell_formula_units_Z            4
_cell_length_a                   7.4250(10)
_cell_length_b                   9.952(2)
_cell_length_c                   24.359(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     1781.4(5)
_computing_cell_refinement
;
SAINT (Bruker 2014)
;
_computing_data_collection
;
APEX2 (Bruker 2014)
;
_computing_data_reduction
;
SAINT (Bruker 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.994
_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  0.0428
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44091
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.206
_diffrn_reflns_theta_min         2.154
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.635
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     1685
_refine_ls_restrained_S_all      1.723
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0762P)^2^+3.9492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                4851
_reflns_number_total             6372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4108sup1.cif
_cod_data_source_block           I
_cod_database_code               1546730
_cod_database_fobs_code          1546730
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              14545
_shelx_res_checksum              50082
_shelxl_version_number           2014/6