3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione)
Partl, Gabriel; Laus, Gerhard; Kahlenberg, Volker; Huppertz, Hubert; Schottenberger, Herwig; IUCrData 2 (2017) x170599–; doi:10.1107/S2414314617005995

data_1546639
_publ_section_title
;
 3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione)
;
_journal_coeditor_code           SU4149
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170599
_journal_paper_doi               10.1107/S2414314617005995
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C16 H22 N4 S2'
_chemical_formula_moiety         'C16 H22 N4 S2'
_chemical_formula_sum            'C16 H22 N4 S2'
_chemical_formula_weight         334.5
_chemical_name_systematic
;
3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.856(4)
_cell_angle_beta                 93.530(5)
_cell_angle_gamma                101.937(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1335(5)
_cell_length_b                   10.6863(5)
_cell_length_c                   11.8830(6)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.513
_cell_measurement_theta_min      3.98
_cell_volume                     868.75(9)
_computing_cell_refinement
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_data_collection
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_data_reduction
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), SHELXL97 (Sheldrick, 2008) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5545
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic fragment'
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                2821
_reflns_number_total             3151
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            su4149sup1.cif
_cod_data_source_block           I
_cod_database_code               1546639
_cod_database_fobs_code          1546639