#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202559.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_2202559
loop_
_publ_author_name
'Hapipah Ali'
'Zuraina Kadir'
'M. Sukeri M. Yusof'
'Bohari M. Yamin'
_publ_section_title
;
Bis{\m-N-[1-(2-
oxidophenyl)ethylidene]benzohydrazido}bis[(dimethylsulfoxido)zinc(II)]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m655
_journal_page_last               m657
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn2 (C15 H12 N2 O2)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C34 H36 N4 O6 S2 Zn2'
_chemical_formula_sum            'C34 H36 N4 O6 S2 Zn2'
_chemical_formula_weight         791.53
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.479(13)
_cell_angle_beta                 94.262(12)
_cell_angle_gamma                110.338(13)
_cell_formula_units_Z            1
_cell_length_a                   7.690(4)
_cell_length_b                   10.214(6)
_cell_length_c                   11.643(6)
_cell_measurement_temperature    293(2)
_cell_volume                     840.3(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.564
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.14613(2) 0.136649(15) 0.580740(13) 0.03043(8) Uani d . 1 . . Zn
O1 0.04398(15) 0.05128(11) 0.40604(9) 0.0337(2) Uani d . 1 . . O
O2 0.1765(2) 0.26529(12) 0.73532(10) 0.0450(3) Uani d . 1 . . O
O3 0.39014(17) 0.10438(14) 0.59157(12) 0.0474(3) Uani d . 1 . . O
S1 0.47569(6) 0.03285(5) 0.67222(5) 0.04877(12) Uani d . 1 . . S
N1 0.19441(18) 0.32797(12) 0.52931(11) 0.0313(2) Uani d . 1 . . N
N2 0.20450(19) 0.43653(13) 0.62061(11) 0.0349(3) Uani d . 1 . . N
C1 0.12854(19) 0.10700(15) 0.31867(12) 0.0284(3) Uani d . 1 . . C
C2 0.1213(2) 0.01710(16) 0.21375(13) 0.0353(3) Uani d . 1 . . C
H2 0.0531 -0.0797 0.2050 0.042 Uiso calc R 1 . . H
C3 0.2129(3) 0.06852(18) 0.12297(14) 0.0403(3) Uani d . 1 . . C
H3 0.2049 0.0066 0.0540 0.048 Uiso calc R 1 . . H
C4 0.3163(2) 0.21148(19) 0.13437(14) 0.0417(4) Uani d . 1 . . C
H4 0.3832 0.2460 0.0750 0.050 Uiso calc R 1 . . H
C5 0.3189(2) 0.30231(17) 0.23475(14) 0.0371(3) Uani d . 1 . . C
H5 0.3869 0.3988 0.2411 0.045 Uiso calc R 1 . . H
C6 0.2237(2) 0.25588(15) 0.32816(12) 0.0292(3) Uani d . 1 . . C
C7 0.2284(2) 0.36361(14) 0.42882(13) 0.0306(3) Uani d . 1 . . C
C8 0.2737(3) 0.51533(16) 0.41435(15) 0.0439(4) Uani d . 1 . . C
H8A 0.1941 0.5542 0.4558 0.066 Uiso calc R 1 . . H
H8B 0.2537 0.5188 0.3327 0.066 Uiso calc R 1 . . H
H8C 0.4021 0.5699 0.4453 0.066 Uiso calc R 1 . . H
C9 0.1922(2) 0.39056(15) 0.71993(13) 0.0317(3) Uani d . 1 . . C
C10 0.1986(2) 0.49549(15) 0.82521(13) 0.0322(3) Uani d . 1 . . C
C11 0.1421(2) 0.60873(16) 0.81514(14) 0.0382(3) Uani d . 1 . . C
H11 0.1049 0.6223 0.7413 0.046 Uiso calc R 1 . . H
C12 0.1404(3) 0.70174(18) 0.91395(17) 0.0468(4) Uani d . 1 . . C
H12 0.0993 0.7760 0.9064 0.056 Uiso calc R 1 . . H
C13 0.1995(3) 0.68450(19) 1.02362(16) 0.0487(4) Uani d . 1 . . C
H13 0.1984 0.7470 1.0901 0.058 Uiso calc R 1 . . H
C14 0.2602(3) 0.5742(2) 1.03419(16) 0.0496(4) Uani d . 1 . . C
H14 0.3032 0.5637 1.1078 0.060 Uiso calc R 1 . . H
C15 0.2576(3) 0.47891(18) 0.93562(15) 0.0416(4) Uani d . 1 . . C
H15 0.2956 0.4033 0.9436 0.050 Uiso calc R 1 . . H
C16 0.3582(4) -0.1511(2) 0.6226(2) 0.0628(6) Uani d . 1 . . C
H16A 0.2254 -0.1729 0.6143 0.094 Uiso calc R 1 . . H
H16B 0.3914 -0.2019 0.6782 0.094 Uiso calc R 1 . . H
H16C 0.3936 -0.1788 0.5481 0.094 Uiso calc R 1 . . H
C17 0.3808(3) 0.0488(3) 0.80627(18) 0.0621(5) Uani d . 1 . . C
H17A 0.4184 0.1474 0.8410 0.093 Uiso calc R 1 . . H
H17B 0.4261 0.0004 0.8590 0.093 Uiso calc R 1 . . H
H17C 0.2467 0.0073 0.7911 0.093 Uiso calc R 1 . . H
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
Zn1 0.03728(11) 0.02167(10) 0.02983(11) 0.00794(7) 0.00497(7) 0.00377(6)
O1 0.0407(6) 0.0247(5) 0.0287(5) 0.0027(4) 0.0097(4) 0.0041(4)
O2 0.0760(9) 0.0252(5) 0.0319(5) 0.0163(5) 0.0085(5) 0.0041(4)
O3 0.0424(6) 0.0499(7) 0.0594(8) 0.0213(5) 0.0147(5) 0.0241(6)
S1 0.0369(2) 0.0564(3) 0.0597(3) 0.02079(19) 0.00825(18) 0.0210(2)
N1 0.0380(6) 0.0246(5) 0.0298(6) 0.0103(5) 0.0052(5) 0.0025(4)
N2 0.0463(7) 0.0252(6) 0.0316(6) 0.0123(5) 0.0067(5) 0.0011(5)
C1 0.0288(6) 0.0283(6) 0.0280(6) 0.0097(5) 0.0054(5) 0.0061(5)
C2 0.0411(8) 0.0302(7) 0.0338(7) 0.0124(6) 0.0083(6) 0.0035(6)
C3 0.0521(9) 0.0421(8) 0.0302(7) 0.0211(7) 0.0116(6) 0.0045(6)
C4 0.0491(9) 0.0462(9) 0.0347(8) 0.0182(7) 0.0169(7) 0.0148(7)
C5 0.0419(8) 0.0342(7) 0.0363(8) 0.0114(6) 0.0107(6) 0.0129(6)
C6 0.0308(6) 0.0280(7) 0.0290(6) 0.0100(5) 0.0048(5) 0.0070(5)
C7 0.0324(7) 0.0247(6) 0.0323(7) 0.0076(5) 0.0028(5) 0.0057(5)
C8 0.0624(11) 0.0273(7) 0.0397(8) 0.0122(7) 0.0069(7) 0.0088(6)
C9 0.0340(7) 0.0243(6) 0.0330(7) 0.0071(5) 0.0049(5) 0.0019(5)
C10 0.0335(7) 0.0253(6) 0.0329(7) 0.0051(5) 0.0083(5) 0.0026(5)
C11 0.0436(8) 0.0312(7) 0.0383(8) 0.0125(6) 0.0070(6) 0.0038(6)
C12 0.0521(10) 0.0340(8) 0.0535(10) 0.0173(7) 0.0120(8) -0.0008(7)
C13 0.0544(10) 0.0408(9) 0.0420(9) 0.0116(8) 0.0137(8) -0.0086(7)
C14 0.0611(11) 0.0501(10) 0.0320(8) 0.0152(8) 0.0057(7) 0.0032(7)
C15 0.0520(9) 0.0349(8) 0.0370(8) 0.0154(7) 0.0056(7) 0.0052(6)
C16 0.0834(15) 0.0495(11) 0.0719(14) 0.0351(11) 0.0308(12) 0.0241(10)
C17 0.0633(13) 0.0793(15) 0.0472(11) 0.0308(11) 0.0017(9) 0.0129(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 2_556 2.0038(13) yes
Zn1 O2 . 2.0117(14) yes
Zn1 O3 . 2.0131(16) yes
Zn1 N1 . 2.0466(16) yes
Zn1 O1 . 2.0683(15) yes
Zn1 Zn1 2_556 3.1370(13) yes
O1 C1 . 1.3391(17) yes
O1 Zn1 2_556 2.0038(13) ?
O2 C9 . 1.2834(19) yes
O3 S1 . 1.5142(14) yes
S1 C16 . 1.761(2) yes
S1 C17 . 1.781(2) yes
N1 C7 . 1.294(2) yes
N1 N2 . 1.3949(17) yes
N2 C9 . 1.309(2) yes
C1 C2 . 1.401(2) ?
C1 C6 . 1.423(2) ?
C2 C3 . 1.381(2) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.379(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.375(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.405(2) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.474(2) ?
C7 C8 . 1.504(2) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.490(2) ?
C10 C15 . 1.385(2) ?
C10 C11 . 1.387(2) ?
C11 C12 . 1.384(2) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.380(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.379(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.385(2) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?