Benzyl <i>N</i>-[(<i>Z</i>)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate
bin Break, Mohammed Khaled; Mehta, Sachin; Tahir, M. Ibrahim M.; Crouse, Karen A.; Khoo, Teng-Jin; Acta Crystallographica Section E 69 (2013) o178–; doi:10.1107/S1600536812051008

data_2237370
_publ_section_title
;
 Benzyl
 <i>N</i>-[(<i>Z</i>)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate
;
_journal_coeditor_code           NK2192
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o178
_journal_paper_doi               10.1107/S1600536812051008
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H16 N2 S3'
_chemical_formula_moiety         'C12 H16 N2 S3'
_chemical_formula_sum            'C12 H16 N2 S3'
_chemical_formula_weight         284.47
_chemical_name_systematic
;
Benzyl
<i>N</i>-[(<i>Z</i>)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.234(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3887(4)
_cell_length_b                   8.3136(2)
_cell_length_c                   10.1404(3)
_cell_measurement_reflns_used    3777
_cell_measurement_temperature    100
_cell_measurement_theta_max      71
_cell_measurement_theta_min      4
_cell_volume                     1381.61(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7359
_diffrn_reflns_theta_full        71.300
_diffrn_reflns_theta_max         71.392
_diffrn_reflns_theta_min         5.398
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0004622
_refine_ls_shift/su_mean         0.0000300
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 2.47P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1226
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2374
_reflns_number_total             2615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2192.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237370
_cod_database_fobs_code          2237370