#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006968.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_2006968
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  63
_journal_page_last  66
_publ_section_title
;
Cyclopentanone Tosylhydrazone and Cyclohexanone Tosylhydrazone
;
loop_
_publ_author_name
  ' William H. Ojala'
  ' William B. Gleason'
_chemical_formula_moiety  'C12 H16 N2 O2 S '
_chemical_formula_sum  'C12 H16 N2 O2 S '
_chemical_formula_weight  252.33
_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  8.2680(10)
_cell_length_b  8.4830(10)
_cell_length_c  10.802(2)
_cell_angle_alpha  108.85(2)
_cell_angle_beta  101.33(2)
_cell_angle_gamma  111.430(10)
_cell_volume  623.4(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.344
_diffrn_ambient_temperature  173
_refine_ls_R_factor_obs  .0453
_refine_ls_wR_factor_obs  .0583
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  .02644(5)  .40090(5)  .27969(4)  .02170(10)
  Uij ? ?
  O1  .1345(2)  .3619(2)  .19700(10)
  .0304(3) Uij ? ?
  O2  -.0012(2)  .3179(2)  .37640(10)
  .0287(3) Uij ? ?
  N1  .1544(2)  .7371(2)  .3061(2)  .0257(3) Uij ? ?
  N2  .1316(2)  .6276(2)  .38130(10)
  .0240(3) Uij ? ?
  C1  .2121(2)  .9120(2)  .3791(2)  .0248(4) Uij ? ?
  C2  .2471(3) 1.0477(2)  .3139(2)  .0314(4) Uij ? ?
  C3  .3819(2) 1.2371(2)  .4386(2)  .0300(4) Uij ? ?
  C4  .3205(3) 1.2211(2)  .5601(2)  .0340(4) Uij ? ?
  C5  .2637(3) 1.0161(2)  .5351(2)  .0296(4) Uij ? ?
  C6  -.1911(2)  .3451(2)  .1675(2)  .0225(4) Uij ? ?
  C7  -.3339(2)  .3322(3)  .2205(2)  .0293(4) Uij ? ?
  C8  -.5050(2)  .2908(3)  .1332(2)  .0302(4) Uij ? ?
  C9  -.5366(2)  .2624(2)  -.0054(2)  .0292(4) Uij ? ?
  C10  -.3900(3)  .2794(3)  -.0550(2)  .0352(4) Uij ? ?
  C11  -.2174(2)  .3207(2)  .0304(2)  .0295(4) Uij ? ?
  C12  -.7261(3)  .2123(3)  -.0990(2)  .0416(5) Uij ? ?
  H2N  .083(3)  .650(3)  .444(2)  .0270 Uij ? ?
  H2A  .138(3) 1.048(3)  .276(3)  .0366 Uij ? ?
  H2B  .288(3) 1.013(3)  .241(3)  .0366 Uij ? ?
  H3A  .381(3) 1.337(3)  .420(3)  .0352 Uij ? ?
  H3B  .506(3) 1.256(3)  .459(3)  .0352 Uij ? ?
  H4A  .210(3) 1.244(3)  .553(3)  .0398 Uij ? ?
  H4B  .412(3) 1.307(3)  .648(3)  .0398 Uij ? ?
  H5A  .166(3)  .959(3)  .567(3)  .0347 Uij ? ?
  H5B  .363(3) 1.008(3)  .577(3)  .0347 Uij ? ?
  H7  -.304(3)  .347(3)  .322(3)  .0341 Uij ? ?
  H8  -.603(3)  .278(3)  .168(3)  .0352 Uij ? ?
  H10  -.410(3)  .262(3)  -.143(3)  .0411 Uij ? ?
  H11  -.118(3)  .341(3)  -.004(3)  .0344 Uij ? ?
  H12A  -.721(4)  .288(4)  -.158(3)  .0489 Uij ? ?
  H12B  -.804(4)  .232(4)  -.048(3)  .0489 Uij ? ?
  H12C  -.793(4)  .085(4)  -.175(3)  .0489 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  .0220(2)  .0220(2)  .0241(3)  .0121(2)  .0106(2)  .0096(2)
  O1  .0297(6)  .0370(6)  .0329(6)  .0218(5)  .0169(5)  .0141(5)
  O2  .0347(6)  .0288(6)  .0303(6)  .0177(5)  .0143(5)  .0163(5)
  N1  .0248(7)  .0235(7)  .0248(7)  .0080(5)  .0086(5)  .0097(5)
  N2  .0236(6)  .0222(7)  .0230(7)  .0087(5)  .0086(5)  .0082(5)
  C1  .0203(7)  .0255(7)  .0249(8)  .0083(6)  .0073(6)  .0096(6)
  C2  .0347(9)  .0253(8)  .0271(8)  .0088(7)  .0083(7)  .0104(7)
  C3  .0237(8)  .0230(8)  .0347(9)  .0063(6)  .0058(7)  .0106(7)
  C4  .0388(9)  .0256(8)  .0288(9)  .0130(7)  .0071(7)  .0069(7)
  C5  .0328(9)  .0261(8)  .0232(8)  .0111(7)  .0073(7)  .0073(6)
  C6  .0211(7)  .0199(7)  .0232(8)  .0085(5)  .0083(6)  .0065(6)
  C7  .0272(8)  .0362(8)  .0277(8)  .0154(7)  .0139(7)  .0143(7)
  C8  .0236(8)  .0349(9)  .0316(9)  .0127(7)  .0136(7)  .0124(7)
  C9  .0232(8)  .0285(8)  .0267(8)  .0097(6)  .0063(6)  .0053(6)
  C10  .0299(9)  .0460(10)
  .0215(8)  .0156(8)  .0091(7)  .0077(7)
  C11  .0247(8)  .0344(9)  .0249(8)  .0119(7)  .0121(6)  .0078(7)
  C12  .0262(9)  .0510(10)
  .0321(10)  .0157(8)  .0041(7)  .0063(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 ? ? 1.4290(10)
  yes
  S1 O2 ? ? 1.4460(10)
  yes
  S1 N2 ? ? 1.6430(10)
  yes
  S1 C6 ? ? 1.755(2) yes
  N1 N2 ? ? 1.406(2) yes
  N1 C1 ? ? 1.277(2) yes
  N2 H2N ? ?  .86(2) no
  C1 C2 ? ? 1.506(2) yes
  C1 C5 ? ? 1.511(2) yes
  C2 C3 ? ? 1.530(2) yes
  C2 H2A ? ?  .91(3) no
  C2 H2B ? ?  .92(2) no
  C3 C4 ? ? 1.525(3) yes
  C3 H3A ? ?  .94(3) no
  C3 H3B ? ?  .95(2) no
  C4 C5 ? ? 1.538(2) yes
  C4 H4A ? ? 1.00(2) no
  C4 H4B ? ?  .93(3) no
  C5 H5A ? ?  .97(2) no
  C5 H5B ? ?  .89(3) no
  C6 C7 ? ? 1.395(2) yes
  C6 C11 ? ? 1.387(2) yes
  C7 C8 ? ? 1.383(3) yes
  C7 H7 ? ? 1.03(3) no
  C8 C9 ? ? 1.391(3) yes
  C8 H8 ? ?  .95(2) no
  C9 C10 ? ? 1.398(2) yes
  C9 C12 ? ? 1.507(2) yes
  C10 C11 ? ? 1.386(3) yes
  C10 H10 ? ?  .88(3) no
  C11 H11 ? ?  .95(2) no
  C12 H12A ? ? 1.03(3) no
  C12 H12B ? ?  .95(3) no
  C12 H12C ? ?  .98(3) no