data_2010600
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  237
_journal_page_last  238
_publ_section_title
;
Acetone-4-methylthiosemicarbazone at 220 K
;
loop_
_publ_author_name
  'Parsons, Simon'
  'Smith, Andrew G.'
  'Tasker, Peter A.'
  'White, David J.'
_chemical_formula_sum  'C5 H11 N3 S'
_chemical_formula_weight  145.23
_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  7.067(4)
_cell_length_b  9.783(5)
_cell_length_c  11.440(6)
_cell_angle_alpha  90.00
_cell_angle_beta  103.43(3)
_cell_angle_gamma  90.00
_cell_volume  769.3(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.254
_diffrn_ambient_temperature  220(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  .26869(10)  .14281(6)  .64775(5)  .0360(3) Uani d . 1 . . S
  C1  .2538(3)  .2408(2)  .5243(2)  .0290(6) Uani d . 1 . . C
  N1  .2563(3)  .3793(2)  .53596(19)  .0332(5) Uani d . 1 . . N
  H1  .270(4)  .415(3)  .603(3)  .036(8) Uiso d . 1 . . H
  N2  .2411(3)  .4609(2)  .43562(18)  .0306(5) Uani d . 1 . . N
  C3  .2443(3)  .5906(2)  .4509(2)  .0288(6) Uani d . 1 . . C
  C31  .2621(4)  .6599(3)  .5697(2)  .0402(7) Uani d . 1 . . C
  H31A  .2545  .7581  .5580  .060 Uiso calc R 1 . . H
  H31B  .3861  .6365  .6227  .060 Uiso calc R 1 . . H
  H31C  .1572  .6300  .6053  .060 Uiso calc R 1 . . H
  C32  .2273(4)  .6770(3)  .3415(2)  .0365(6) Uani d . 1 . . C
  H32A  .3421  .7340  .3506  .055 Uiso calc R 1 . . H
  H32B  .1127  .7345  .3311  .055 Uiso calc R 1 . . H
  H32C  .2159  .6187  .2716  .055 Uiso calc R 1 . . H
  N4  .2394(3)  .1933(2)  .41414(19)  .0335(5) Uani d . 1 . . N
  H4  .247(4)  .255(3)  .363(2)  .027(7) Uiso d . 1 . . H
  C41  .2341(5)  .0490(3)  .3840(3)  .0428(7) Uani d . 1 . . C
  H41A  .3637  .0107  .4099  .064 Uiso calc R 1 . . H
  H41B  .1889  .0381  .2977  .064 Uiso calc R 1 . . H
  H41C  .1463  .0019  .4241  .064 Uiso calc R 1 . . H
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  .0502(5)  .0286(4)  .0314(4)  .0003(3)  .0141(3)  .0064(2)
  C1  .0300(14)  .0261(12)  .0318(12)  .0002(9)  .0090(9)  .0000(9)
  N1  .0514(15)  .0223(10)  .0269(11)  -.0003(9)  .0115(9)  .0003(8)
  N2  .0416(13)  .0240(10)  .0273(10)  -.0004(8)  .0103(9)  .0014(8)
  C3  .0298(14)  .0243(12)  .0324(12)  -.0010(9)  .0076(10)  .0000(9)
  C31  .0527(19)  .0291(14)  .0385(14)  -.0016(11)  .0102(12)  -.0068(11)
  C32  .0479(17)  .0243(12)  .0377(14)  -.0007(11)  .0108(12)  .0026(10)
  N4  .0496(14)  .0217(10)  .0314(11)  -.0007(9)  .0139(9)  .0011(9)
  C41  .062(2)  .0254(14)  .0422(14)  .0016(12)  .0140(13)  -.0060(11)
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 C1 . 1.689(2) yes
  C1 N4 . 1.325(3) yes
  C1 N1 . 1.361(3) yes
  N1 N2 . 1.382(3) yes
  N2 C3 . 1.281(3) yes
  C3 C32 . 1.492(3) yes
  C3 C31 . 1.497(3) yes
  N4 C41 . 1.451(3) yes