#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$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
loop_
_publ_author_name
' William H. Ojala'
' William B. Gleason'
_publ_section_title
;
Cyclopentanone Tosylhydrazone and Cyclohexanone Tosylhydrazone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              63
_journal_page_last               66
_journal_volume                  54
_journal_year                    1998
_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'
_cell_angle_alpha                108.85(2)
_cell_angle_beta                 101.33(2)
_cell_angle_gamma                111.430(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2680(10)
_cell_length_b                   8.4830(10)
_cell_length_c                   10.802(2)
_cell_measurement_temperature    173
_cell_volume                     623.4(5)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.344
_refine_ls_R_factor_obs          .0453
_refine_ls_wR_factor_obs         .0583
_[local]_cod_chemical_formula_sum_orig 'C12 H16 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 33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006968
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -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 .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_
_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) Uani ? ?
O1 .1345(2) .3619(2) .19700(10) .0304(3) Uani ? ?
O2 -.0012(2) .3179(2) .37640(10) .0287(3) Uani ? ?
N1 .1544(2) .7371(2) .3061(2) .0257(3) Uani ? ?
N2 .1316(2) .6276(2) .38130(10) .0240(3) Uani ? ?
C1 .2121(2) .9120(2) .3791(2) .0248(4) Uani ? ?
C2 .2471(3) 1.0477(2) .3139(2) .0314(4) Uani ? ?
C3 .3819(2) 1.2371(2) .4386(2) .0300(4) Uani ? ?
C4 .3205(3) 1.2211(2) .5601(2) .0340(4) Uani ? ?
C5 .2637(3) 1.0161(2) .5351(2) .0296(4) Uani ? ?
C6 -.1911(2) .3451(2) .1675(2) .0225(4) Uani ? ?
C7 -.3339(2) .3322(3) .2205(2) .0293(4) Uani ? ?
C8 -.5050(2) .2908(3) .1332(2) .0302(4) Uani ? ?
C9 -.5366(2) .2624(2) -.0054(2) .0292(4) Uani ? ?
C10 -.3900(3) .2794(3) -.0550(2) .0352(4) Uani ? ?
C11 -.2174(2) .3207(2) .0304(2) .0295(4) Uani ? ?
C12 -.7261(3) .2123(3) -.0990(2) .0416(5) Uani ? ?
H2N .083(3) .650(3) .444(2) .0270 Uani ? ?
H2A .138(3) 1.048(3) .276(3) .0366 Uani ? ?
H2B .288(3) 1.013(3) .241(3) .0366 Uani ? ?
H3A .381(3) 1.337(3) .420(3) .0352 Uani ? ?
H3B .506(3) 1.256(3) .459(3) .0352 Uani ? ?
H4A .210(3) 1.244(3) .553(3) .0398 Uani ? ?
H4B .412(3) 1.307(3) .648(3) .0398 Uani ? ?
H5A .166(3) .959(3) .567(3) .0347 Uani ? ?
H5B .363(3) 1.008(3) .577(3) .0347 Uani ? ?
H7 -.304(3) .347(3) .322(3) .0341 Uani ? ?
H8 -.603(3) .278(3) .168(3) .0352 Uani ? ?
H10 -.410(3) .262(3) -.143(3) .0411 Uani ? ?
H11 -.118(3) .341(3) -.004(3) .0344 Uani ? ?
H12A -.721(4) .288(4) -.158(3) .0489 Uani ? ?
H12B -.804(4) .232(4) -.048(3) .0489 Uani ? ?
H12C -.793(4) .085(4) -.175(3) .0489 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 ? ? 1.4290(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