#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/16/2011650.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
loop_
_publ_author_name
'Lynch, Daniel E.'
'McClenaghan, Ian'
_publ_section_title
;
Redetermination of 4-(phenyl)thiosemicarbazide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e587
_journal_page_last               e587
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C7 H9 N3 S'
_chemical_formula_weight         167.23
_chemical_melting_point          412.0(10)
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.527(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9231(7)
_cell_length_b                   5.4888(3)
_cell_length_c                   12.3788(8)
_cell_measurement_temperature    150(2)
_cell_volume                     809.82(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.372
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '411-413 K' was changed to
'412.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011650
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'
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 ?