#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006965.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_2006965
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  57
_journal_page_last  60
_publ_section_title
;
Conformational Polymorphs of Acetone Tosylhydrazone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Ojala, Charles R.'
  'Ojala, William H.'
  'Pennamon, Shanieka Y.'
  'Gleason, William B.'
_chemical_formula_moiety  'C10 H14 N2 O2 S '
_chemical_formula_sum            'C10 H14 N2 O2 S'
_[local]_cod_chemical_formula_sum_orig 'C10 H14 N2 O2 S '
_chemical_formula_weight  226.29
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  9.7369(8)
_cell_length_b  8.0691(8)
_cell_length_c  14.7760(10)
_cell_angle_alpha  90
_cell_angle_beta  96.037(7)
_cell_angle_gamma  90
_cell_volume  1154.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.302
_diffrn_ambient_temperature  173.2
_refine_ls_R_factor_obs  .043
_refine_ls_wR_factor_obs  .062
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  S1  .29677(5)  .04030(6)  .40957(3)  .0329(2) Uij ? ?
  O1  .2189(2)  .0238(2)  .32300(10)
  .0418(4) Uij ? ?
  O2  .3633(2)  -.1028(2)  .45260(10)
  .0385(4) Uij ? ?
  N1  .3858(2)  .3198(2)  .35840(10)
  .0363(5) Uij ? ?
  N2  .4257(2)  .1663(2)  .39850(10)
  .0348(5) Uij ? ?
  C1  .4823(2)  .4265(3)  .3556(2)  .0367(5) Uij ? ?
  C2  .6302(3)  .4025(4)  .3927(2)  .0544(7) Uij ? ?
  C3  .4441(3)  .5875(3)  .3107(2)  .0486(7) Uij ? ?
  C4  .1923(2)  .1305(2)  .48570(10)
  .0331(5) Uij ? ?
  C5  .0696(2)  .2053(3)  .4528(2)  .0426(6) Uij ? ?
  C6  -.0099(2)  .2796(3)  .5143(2)  .0466(6) Uij ? ?
  C7  .0313(2)  .2815(3)  .6067(2)  .0394(6) Uij ? ?
  C8  .1554(2)  .2044(3)  .6381(2)  .0388(6) Uij ? ?
  C9  .2354(2)  .1293(3)  .5786(2)  .0366(5) Uij ? ?
  C10  -.0554(3)  .3637(4)  .6718(2)  .0509(7) Uij ? ?
  H2N  .487(3)  .164(3)  .446(2)  .0414 Uij ? ?
  H2A  .653(3)  .291(4)  .383(2)  .0662 Uij ? ?
  H2B  .687(3)  .477(4)  .357(2)  .0665 Uij ? ?
  H2C  .644(3)  .415(4)  .451(2)  .0665 Uij ? ?
  H3A  .501(3)  .610(4)  .265(2)  .0598 Uij ? ?
  H3B  .460(3)  .682(4)  .353(2)  .0580 Uij ? ?
  H3C  .352(3)  .590(4)  .288(2)  .0598 Uij ? ?
  H5  .040(3)  .203(3)  .385(2)  .0513 Uij ? ?
  H6  -.097(3)  .334(3)  .493(2)  .0571 Uij ? ?
  H8  .187(2)  .213(3)  .701(2)  .0456 Uij ? ?
  H9  .318(3)  .075(3)  .600(2)  .0447 Uij ? ?
  H10A  -.103(3)  .288(4)  .708(2)  .0621 Uij ? ?
  H10B  -.008(3)  .440(4)  .711(2)  .0621 Uij ? ?
  H10C  -.138(3)  .434(4)  .639(2)  .0621 Uij ? ?
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)  .0288(3)  .0377(3)  -.0008(2)  .0071(2)  .0003(2)
  O1  .0443(9)  .0420(9)  .0393(9)  -.0019(7)  .0055(7)  -.0027(7)
  O2  .0403(8)  .0280(7)  .0477(9)  .0014(6)  .0076(6)  .0008(6)
  N1  .0381(9)  .0309(9)  .0420(10)
  .0061(7)  .0147(7)  .0044(7)
  N2  .0310(8)  .0306(9)  .0440(10)
  .0012(7)  .0087(7)  .0060(7)
  C1  .0410(10)
  .0313(10)  .0410(10)
  .0012(8)  .0174(9)  .0014(9)
  C2  .0440(10)
  .0460(10)
  .073(2)  -.0100(10)
  .0060(10)
  .0160(10)
  C3  .0530(10)
  .0350(10)
  .062(2)  .0070(10)
  .0260(10)
  .0080(10)
  C4  .0295(9)  .0287(9)  .0420(10)
  -.0030(8)  .0079(8)  .0001(8)
  C5  .0350(10)
  .0490(10)
  .0430(10)
  .0026(10)  .0015(9)  .0000(10)
  C6  .0290(10)
  .0560(10)
  .0550(10)
  .0070(10)  .0030(9)  -.0050(10)
  C7  .0297(10)  .0380(10)
  .0520(10)
  -.0057(9)  .0117(9)  -.0038(10)
  C8  .0370(10)
  .0390(10)
  .0410(10)
  -.0017(9)  .0067(9)  -.0007(9)
  C9  .0324(10)  .0370(10)
  .0400(10)
  .0015(9)  .0034(8)  .0000(9)
  C10  .0370(10)
  .057(2)  .060(2)  .0000(10)
  .0140(10)
  -.0120(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 O1 ? ? 1.423(2) yes
  S1 O2 ? ? 1.439(2) yes
  S1 N2 ? ? 1.637(2) yes
  S1 C4 ? ? 1.753(2) yes
  N1 N2 ? ? 1.410(2) yes
  N1 C1 ? ? 1.278(3) yes
  N2 H2N ? ?  .88(3) no
  C1 C2 ? ? 1.499(3) yes
  C1 C3 ? ? 1.488(3) yes
  C2 H2A ? ?  .94(3) no
  C2 H2B ? ? 1.01(3) no
  C2 H2C ? ?  .86(3) no
  C3 H3A ? ?  .94(3) no
  C3 H3B ? ?  .99(3) no
  C3 H3C ? ?  .92(3) no
  C4 C5 ? ? 1.380(3) yes
  C4 C9 ? ? 1.392(3) yes
  C5 C6 ? ? 1.391(3) yes
  C5 H5 ? ? 1.02(3) no
  C6 C7 ? ? 1.382(3) yes
  C6 H6 ? ?  .98(3) no
  C7 C8 ? ? 1.394(3) yes
  C7 C10 ? ? 1.500(3) yes
  C8 C9 ? ? 1.375(3) yes
  C8 H8 ? ?  .96(2) no
  C9 H9 ? ?  .94(3) no
  C10) H10A ? ?  .96(3) no
  C10) H10B ? ?  .93(3) no
  C10) H10C ? ? 1.06(3) no