#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006964.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_2006964
_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
;
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  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  -z'
_cell_length_a  8.1150(10)
_cell_length_b  8.2710(10)
_cell_length_c  10.035(2)
_cell_angle_alpha  76.280(10)
_cell_angle_beta  79.130(10)
_cell_angle_gamma  61.790(10)
_cell_volume  574.3(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.309
_diffrn_ambient_temperature  173
_refine_ls_R_factor_obs  .040
_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  .61682(5)  .64163(5)  .30586(4)  .02790(10)
  Uij ? ?
  O1  .7564(2)  .6966(2)  .2336(2)  .0371(4) Uij ? ?
  O2  .6755(2)  .4563(2)  .38530(10)
  .0336(3) Uij ? ?
  N1  .4004(2)  .9657(2)  .3597(2)  .0298(4) Uij ? ?
  N2  .4939(2)  .7770(2)  .4208(2)  .0290(4) Uij ? ?
  C1  .2649(2) 1.0716(2)  .4346(2)  .0304(4) Uij ? ?
  C2  .1979(3) 1.0126(3)  .5778(2)  .0392(5) Uij ? ?
  C3  .1661(3) 1.2720(3)  .3711(2)  .0416(5) Uij ? ?
  C4  .4607(2)  .6803(2)  .1890(2)  .0286(4) Uij ? ?
  C5  .4841(3)  .7556(3)  .0518(2)  .0389(5) Uij ? ?
  C6  .3573(3)  .7846(3)  -.0362(2)  .0447(6) Uij ? ?
  C7  .2067(3)  .7424(3)  .0097(2)  .0360(5) Uij ? ?
  C8  .1863(3)  .6690(3)  .1488(2)  .0355(5) Uij ? ?
  C9  .3119(3)  .6376(3)  .2375(2)  .0346(5) Uij ? ?
  C10  .0683(3)  .7734(3)  -.0851(2)  .0467(6) Uij ? ?
  H2N  .422(3)  .733(3)  .471(2)  .0325 Uij ? ?
  H2A  .2939  .9709  .6371  .0470 Uij ? ?
  H2B  .0894 1.1151  .6082  .0470 Uij ? ?
  H2C  .1678  .9142  .5795  .0470 Uij ? ?
  H3A  .1748 1.3470  .4253  .0500 Uij ? ?
  H3B  .0377 1.3053  .3668  .0500 Uij ? ?
  H3C  .2228 1.2910  .2807  .0500 Uij ? ?
  H5  .5852  .7865  .0191  .0466 Uij ? ?
  H6  .3730  .8347  -.1305  .0537 Uij ? ?
  H8  .0839  .6404  .1824  .0426 Uij ? ?
  H9  .2969  .5869  .3318  .0415 Uij ? ?
  H10A  .1334  .7139  -.1623  .0560 Uij ? ?
  H10B  -.0144  .7228  -.0374  .0560 Uij ? ?
  H10C  -.0021  .9032  -.1155  .0560 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  .0229(3)  .0238(3)  .0324(3)  -.0088(2)  .0029(2)  -.0047(2)
  O1  .0279(7)  .0392(7)  .0426(8)  -.0168(6)  .0052(6)  -.0066(6)
  O2  .0284(6)  .0228(6)  .0398(7)  -.0063(5)  .0018(5)  -.0033(5)
  N1  .0293(7)  .0224(7)  .0356(8)  -.0098(6)  -.0070(6)  -.0021(6)
  N2  .0281(7)  .0220(7)  .0317(8)  -.0087(6)  -.0003(6)  -.0030(5)
  C1  .0276(8)  .0254(8)  .0399(10)  -.0118(7)  -.0071(7)  -.0057(7)
  C2  .0390(10)
  .0324(9)  .0430(10)
  -.0143(8)  .0053(8)  -.0130(8)
  C3  .0358(10)  .0255(9)  .0580(10)
  -.0074(8)  -.0118(9)  -.0049(8)
  C4  .0273(8)  .0252(8)  .0295(9)  -.0104(6)  .0050(7)  -.0069(6)
  C5  .0370(10)
  .0470(10)
  .0314(10)  -.0219(9)  .0058(8)  -.0043(8)
  C6  .0470(10)
  .0560(10)
  .0276(9)  -.0250(10)
  .0045(8)  -.0033(8)
  C7  .0358(10)  .0343(9)  .0323(9)  -.0104(8)  .0020(8)  -.0115(7)
  C8  .0329(9)  .0349(9)  .0380(10)
  -.0167(8)  .0019(8)  -.0054(7)
  C9  .0362(10)  .0369(9)  .0308(9)  -.0200(8)  .0027(7)  -.0028(7)
  C10  .0450(10)
  .0530(10)
  .0390(10)
  -.0169(10)  -.0047(9)  -.0118(9)
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 ? ? 1.4280(10)
  yes
  S1 O2 ? ? 1.4440(10)
  yes
  S1 N2 ? ? 1.644(2) yes
  S1 C4 ? ? 1.755(2) yes
  N1 N2 ? ? 1.411(2) yes
  N1 C1 ? ? 1.277(2) yes
  N2 H2N ? ?  .85(2) no
  C1 C2 ? ? 1.490(3) yes
  C1 C3 ? ? 1.494(2) yes
  C2 H2A ? ?  .950 no
  C2 H2B ? ?  .950 no
  C2 H2C ? ?  .950 no
  C3 H3A ? ?  .950 no
  C3 H3B ? ?  .950 no
  C3 H3C ? ?  .950 no
  C4 C5 ? ? 1.388(3) yes
  C4 C9 ? ? 1.385(2) yes
  C5 C6 ? ? 1.380(3) yes
  C5 H5 ? ?  .950 no
  C6 C7 ? ? 1.393(3) yes
  C6 H6 ? ?  .950 no
  C7 C8 ? ? 1.396(3) yes
  C7 C10 ? ? 1.499(3) yes
  C8 C9 ? ? 1.372(3) yes
  C8 H8 ? ?  .950 no
  C9 H9 ? ?  .950 no
  C10 H10A ? ?  .950 no
  C10 H10B ? ?  .950 no
  C10 H10C ? ?  .950 no
_cod_database_code 2006964