Crystal structure of 3-[({[bis(2-cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl) amino]propanenitrile
Sonia, A. S.; Baskaran, R.; Selvanayagam, S.; IUCrData 2 (2017) x170346–; doi:10.1107/S2414314617003467

data_1545523
_publ_section_title
;
 Crystal structure of
 3-[({[bis(2-cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl)
 amino]propanenitrile
;
_journal_coeditor_code           LH4017
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170346
_journal_paper_doi               10.1107/S2414314617003467
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H16 N6 S4'
_chemical_formula_moiety         'C14 H16 N6 S4'
_chemical_formula_sum            'C14 H16 N6 S4'
_chemical_formula_weight         396.57
_chemical_name_systematic
3-[({[bis(2-Cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl)amino]propanenitrile
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.713(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4313(7)
_cell_length_b                   5.6117(2)
_cell_length_c                   22.8702(12)
_cell_measurement_reflns_used    8307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.7
_cell_measurement_theta_min      2.3
_cell_volume                     1875.77(15)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.975
_diffrn_reflns_theta_min         2.787
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1999)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0427P)^2^+1.4682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2569
_reflns_number_total             3347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4017sup1.cif
_cod_data_source_block           I
_cod_database_code               1545523
_cod_database_fobs_code          1545523
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.904
_shelx_hkl_checksum              13525
_shelx_res_checksum              88018