Crystal structure of tetra-iso-butyl-thiuram di-sulfide.
Fontenot, Patricia R.; Wang, Bo; Chen, Yueli; Donahue, James P.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1764–1769; doi:10.1107/S2056989017015158

data_2311497
_publ_section_title
;
 Crystal structure of tetra-iso-butyl-thiuram di-sulfide.
;
_journal_coeditor_code           LH5851
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1764
_journal_page_last               1769
_journal_paper_doi               10.1107/S2056989017015158
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H36 N2 S4'
_chemical_formula_moiety         'C18 H36 N2 S4'
_chemical_formula_sum            'C18 H36 N2 S4'
_chemical_formula_weight         408.73
_chemical_name_systematic
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-methylpropyl)disulfane-1,2-dicarbothioamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.580(2)
_cell_angle_beta                 94.540(2)
_cell_angle_gamma                103.409(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2449(11)
_cell_length_b                   9.6102(14)
_cell_length_c                   17.196(3)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.214
_cell_measurement_theta_min      2.212
_cell_volume                     1143.5(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17180
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         2.212
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                3161
_reflns_number_total             4168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5851sup1.cif
_cod_data_source_block           I
_cod_database_code               2311497
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              26763
_shelx_res_checksum              51538