#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011650.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011650
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e587
_journal_page_last  e587
_publ_section_title
;
Redetermination of 4-(phenyl)thiosemicarbazide
;
loop_
_publ_author_name
  'Lynch, Daniel E.'
  'McClenaghan, Ian'
_chemical_formula_sum  'C7 H9 N3 S'
_chemical_formula_weight  167.23
_chemical_melting_point  '411-413 K'
_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  11.9231(7)
_cell_length_b  5.4888(3)
_cell_length_c  12.3788(8)
_cell_angle_alpha  90.00
_cell_angle_beta  91.527(3)
_cell_angle_gamma  90.00
_cell_volume  809.82(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.372
_diffrn_ambient_temperature  150(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
  N1  .14402(15)  -.5007(3)  -.06846(14)  .0262(4) Uani d . 1 . . N
  H11  .166(2)  -.449(4)  -.131(2)  .037(7) Uiso d . 1 . . H
  H12  .087(2)  -.612(5)  -.077(2)  .044(7) Uiso d . 1 . . H
  N2  .10107(14)  -.3002(3)  -.01129(12)  .0253(4) Uani d . 1 . . N
  H2  .047(2)  -.207(4)  -.0406(18)  .032(6) Uiso d . 1 . . H
  C3  .14740(15)  -.2346(3)  .08389(14)  .0226(4) Uani d . 1 . . C
  S3  .09915(5)  .01116(9)  .15019(4)  .0322(2) Uani d . 1 . . S
  N4  .22921(14)  -.3795(3)  .12235(12)  .0262(4) Uani d . 1 . . N
  H4  .225(2)  -.515(5)  .093(2)  .049(8) Uiso d . 1 . . H
  C41  .29000(15)  -.3449(3)  .22171(14)  .0223(4) Uani d . 1 . . C
  C42  .36142(16)  -.1471(3)  .23506(15)  .0264(4) Uani d . 1 . . C
  H42  .3684  -.0311  .1787  .033 Uiso calc R 1 . . H
  C43  .42258(16)  -.1195(4)  .33101(16)  .0295(4) Uani d . 1 . . C
  H43  .4716  .0158  .3405  .037 Uiso calc R 1 . . H
  C44  .41248(17)  -.2885(4)  .41313(16)  .0305(5) Uani d . 1 . . C
  H44  .4540  -.2685  .4791  .038 Uiso calc R 1 . . H
  C45  .34203(19)  -.4863(4)  .39914(17)  .0316(5) Uani d . 1 . . C
  H45  .3359  -.6033  .4552  .039 Uiso calc R 1 . . H
  C46  .28022(18)  -.5144(3)  .30350(16)  .0269(4) Uani d . 1 . . C
  H46  .2313  -.6498  .2942  .034 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
  N1  .0322(10)  .0280(9)  .0184(8)  -.0009(7)  .0030(7)  -.0051(6)
  N2  .0288(8)  .0279(8)  .0190(7)  .0046(7)  -.0031(6)  -.0027(6)
  S3  .0430(4)  .0302(3)  .0229(3)  .0131(2)  -.0104(2)  -.00705(18)
  C3  .0271(9)  .0227(9)  .0181(8)  -.0026(7)  .0011(7)  .0021(7)
  N4  .0337(9)  .0233(8)  .0214(8)  .0045(7)  -.0044(6)  -.0056(6)
  C41  .0219(9)  .0238(9)  .0209(9)  .0058(7)  -.0015(7)  -.0021(7)
  C42  .0279(10)  .0254(9)  .0259(9)  .0012(8)  .0020(7)  .0023(7)
  C43  .0221(9)  .0300(10)  .0361(11)  -.0019(8)  -.0018(8)  -.0056(8)
  C44  .0289(10)  .0360(11)  .0261(10)  .0057(9)  -.0082(8)  -.0044(8)
  C45  .0384(12)  .0314(11)  .0247(10)  .0033(9)  -.0033(8)  .0047(8)
  C46  .0302(10)  .0229(9)  .0275(10)  -.0016(7)  -.0015(8)  .0009(7)
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
  S3 C3 . 1.6882(19) ?
  N4 C3 . 1.336(2) ?
  N4 C41 . 1.424(2) ?
  N4 H4 .  .83(3) ?
  N2 C3 . 1.337(2) ?
  N2 N1 . 1.412(2) ?
  N2 H2 .  .89(2) ?
  N1 H11 .  .87(3) ?
  N1 H12 .  .92(3) ?
  C41 C46 . 1.382(3) ?
  C41 C42 . 1.387(3) ?
  C42 C43 . 1.385(3) ?
  C42 H42 .  .9500 ?
  C43 C44 . 1.384(3) ?
  C43 H43 .  .9500 ?
  C44 C45 . 1.381(3) ?
  C44 H44 .  .9500 ?
  C45 C46 . 1.386(3) ?
  C45 H45 .  .9500 ?
  C46 H46 .  .9500 ?