data_2011428
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1236
_journal_page_last  1237
_publ_section_title
;
trans-cis S-Benzyl dithiocarbazate
;
loop_
_publ_author_name
  'Shanmuga Sundara Raj, S.'
  'Yamin, Bohari M.'
  'Boshaala, Ahmed M. A.'
  'Tarafder, M. T. H.'
  'Fun, Hoong-Kun'
_chemical_formula_moiety  'C8 H10 N2 S2'
_chemical_formula_sum  'C8 H10 N2 S2'
_chemical_formula_weight  198.30
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  19.7221(9)
_cell_length_b  4.8605(2)
_cell_length_c  10.2699(5)
_cell_angle_alpha  90.00
_cell_angle_beta  97.1210(10)
_cell_angle_gamma  90.00
_cell_volume  976.87(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.348
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .29822(3)  .99793(14)  .62491(6)  .0456(2) Uani d . 1 . . S
  S2  .42999(3)  .70780(16)  .57742(7)  .0525(3) Uani d . 1 . . S
  N1  .41596(11) 1.0695(5)  .7609(2)  .0466(5) Uani d . 1 . . N
  H1A  .4589 1.0470  .7851  .056 Uiso calc R 1 . . H
  N2  .37887(12) 1.2558(5)  .8294(2)  .0546(6) Uani d . 1 . . N
  H2A  .3359 1.2792  .8058  .066 Uiso calc R 1 . . H
  H2B  .3992 1.3463  .8949  .066 Uiso calc R 1 . . H
  C1  .19947(12)  .8645(6)  .4340(2)  .0444(6) Uani d . 1 . . C
  C2  .14408(16)  .7517(8)  .4816(4)  .0741(10) Uani d . 1 . . C
  H2C  .1503  .6141  .5449  .089 Uiso calc R 1 . . H
  C3  .07820(17)  .8417(10)  .4357(5)  .0915(13) Uani d . 1 . . C
  H3A  .0410  .7680  .4710  .110 Uiso calc R 1 . . H
  C4  .06799(19) 1.0342(9)  .3408(5)  .0897(14) Uani d . 1 . . C
  H4A  .0239 1.0886  .3085  .108 Uiso calc R 1 . . H
  C5  .1227(2) 1.1481(10)  .2926(4)  .0893(13) Uani d . 1 . . C
  H5A  .1157 1.2837  .2285  .107 Uiso calc R 1 . . H
  C6  .18876(18) 1.0649(8)  .3379(3)  .0649(8) Uani d . 1 . . C
  H6A  .2257 1.1437  .3037  .078 Uiso calc R 1 . . H
  C7  .27150(13)  .7767(6)  .4855(3)  .0502(6) Uani d . 1 . . C
  H7A  .3016  .7990  .4184  .060 Uiso calc R 1 . . H
  H7B  .2723  .5853  .5124  .060 Uiso calc R 1 . . H
  C8  .38581(11)  .9285(5)  .6602(2)  .0381(5) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1  .0328(3)  .0610(5)  .0402(4)  .0037(2)  -.0066(3)  -.0070(3)
  S2  .0378(4)  .0730(5)  .0437(4)  .0121(3)  -.0070(3)  -.0074(3)
  N1  .0361(10)  .0633(14)  .0372(11)  -.0012(9)  -.0074(8)  -.0028(10)
  N2  .0470(12)  .0669(16)  .0473(13)  .0027(10)  -.0044(10)  -.0148(10)
  C1  .0367(11)  .0523(15)  .0409(14)  .0018(10)  -.0087(10)  -.0073(11)
  C2  .0501(17)  .088(3)  .082(3)  -.0067(15)  .0010(17)  .0134(18)
  C3  .0406(16)  .114(4)  .118(4)  -.0085(19)  .005(2)  -.009(3)
  C4  .053(2)  .106(3)  .101(3)  .0229(19)  -.028(2)  -.028(3)
  C5  .087(3)  .102(3)  .069(2)  .030(2)  -.026(2)  .008(2)
  C6  .0606(17)  .077(2)  .0543(17)  .0070(15)  -.0033(14)  .0081(15)
  C7  .0386(12)  .0584(17)  .0497(15)  .0031(10)  -.0094(11)  -.0081(12)
  C8  .0346(10)  .0493(14)  .0283(11)  -.0019(9)  -.0046(9)  .0064(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C8 . 1.753(2) y
  S1 C7 . 1.816(3) y
  S2 C8 . 1.678(3) ?
  N1 C8 . 1.320(3) ?
  N1 N2 . 1.406(3) y
  N1 H1A .  .8600 ?
  N2 H2A .  .8600 ?
  N2 H2B .  .8600 ?
  C1 C2 . 1.366(4) ?
  C1 C6 . 1.384(5) ?
  C1 C7 . 1.515(3) ?
  C2 C3 . 1.396(5) ?
  C2 H2C .  .9300 ?
  C3 C4 . 1.348(7) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.359(7) ?
  C4 H4A .  .9300 ?
  C5 C6 . 1.388(5) ?
  C5 H5A .  .9300 ?
  C6 H6A .  .9300 ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?