#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
loop_
_publ_author_name
'Ojala, Charles R.'
'Ojala, William H.'
'Pennamon, Shanieka Y.'
'Gleason, William B.'
_publ_section_title
;
Conformational Polymorphs of Acetone Tosylhydrazone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              57
_journal_page_last               60
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C10 H14 N2 O2 S '
_chemical_formula_sum            'C10 H14 N2 O2 S'
_chemical_formula_weight         226.29
_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
_cell_angle_beta                 96.037(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7369(8)
_cell_length_b                   8.0691(8)
_cell_length_c                   14.7760(10)
_cell_measurement_temperature    173
_cell_volume                     1154.5(3)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.302
_refine_ls_R_factor_obs          .043
_refine_ls_wR_factor_obs         .062
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C10 H14 N2 O2 S '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006965
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'
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_
_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) Uani ? ?
O1 .2189(2) .0238(2) .32300(10) .0418(4) Uani ? ?
O2 .3633(2) -.1028(2) .45260(10) .0385(4) Uani ? ?
N1 .3858(2) .3198(2) .35840(10) .0363(5) Uani ? ?
N2 .4257(2) .1663(2) .39850(10) .0348(5) Uani ? ?
C1 .4823(2) .4265(3) .3556(2) .0367(5) Uani ? ?
C2 .6302(3) .4025(4) .3927(2) .0544(7) Uani ? ?
C3 .4441(3) .5875(3) .3107(2) .0486(7) Uani ? ?
C4 .1923(2) .1305(2) .48570(10) .0331(5) Uani ? ?
C5 .0696(2) .2053(3) .4528(2) .0426(6) Uani ? ?
C6 -.0099(2) .2796(3) .5143(2) .0466(6) Uani ? ?
C7 .0313(2) .2815(3) .6067(2) .0394(6) Uani ? ?
C8 .1554(2) .2044(3) .6381(2) .0388(6) Uani ? ?
C9 .2354(2) .1293(3) .5786(2) .0366(5) Uani ? ?
C10 -.0554(3) .3637(4) .6718(2) .0509(7) Uani ? ?
H2N .487(3) .164(3) .446(2) .0414 Uani ? ?
H2A .653(3) .291(4) .383(2) .0662 Uani ? ?
H2B .687(3) .477(4) .357(2) .0665 Uani ? ?
H2C .644(3) .415(4) .451(2) .0665 Uani ? ?
H3A .501(3) .610(4) .265(2) .0598 Uani ? ?
H3B .460(3) .682(4) .353(2) .0580 Uani ? ?
H3C .352(3) .590(4) .288(2) .0598 Uani ? ?
H5 .040(3) .203(3) .385(2) .0513 Uani ? ?
H6 -.097(3) .334(3) .493(2) .0571 Uani ? ?
H8 .187(2) .213(3) .701(2) .0456 Uani ? ?
H9 .318(3) .075(3) .600(2) .0447 Uani ? ?
H10A -.103(3) .288(4) .708(2) .0621 Uani ? ?
H10B -.008(3) .440(4) .711(2) .0621 Uani ? ?
H10C -.138(3) .434(4) .639(2) .0621 Uani ? ?
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