#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202591.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_2202591
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1118
_journal_page_last  m1120
_publ_section_title
;
(Dimethyl sulfoxide-\kS)bis[2'-(3-methylthiophen-2-ylmethylene)furan-
2-carbohydrazido]zinc(II)
;
loop_
_publ_author_name
  'Ali, Hapipah'
  'Omar, Sh Rohaiza. S.'
  'Yusof, M. Sukeri. M.'
  'Yamin, Bohari. M.'
_chemical_formula_moiety  'C24 H24 N4 O5 S3 Zn'
_chemical_formula_sum  'C24 H24 N4 O5 S3 Zn'
_chemical_formula_iupac  '[Zn (C12 H10 N2 O2 S)2 (C2 H6 O S)]'
_chemical_formula_weight  610.02
_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  10.4060(19)
_cell_length_b  10.640(2)
_cell_length_c  13.152(2)
_cell_angle_alpha  93.067(4)
_cell_angle_beta  98.772(4)
_cell_angle_gamma  105.796(4)
_cell_volume  1377.9(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.470
_diffrn_ambient_temperature  293(2)
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 0.21612(4) 0.31041(3) 0.17871(3) 0.04759(16) Uani d . 1 A . Zn
  S1 0.57587(11) 0.73894(9) 0.36371(7) 0.0614(3) Uani d . 1 A . S
  S2 -0.24350(11) 0.07357(10) 0.29388(10) 0.0748(3) Uani d . 1 . . S
  S3A 0.30698(15) 0.28592(14) -0.03581(10) 0.0804(6) Uani d P 0.923(4) A 1 S
  S3B 0.254(2) 0.185(2) -0.026(3) 0.121(11) Uani d P 0.077(4) A 2 S
  O1 0.1665(2) 0.4641(2) 0.11215(19) 0.0581(6) Uani d . 1 A . O
  O2 0.3145(3) 0.8089(2) 0.1509(2) 0.0611(7) Uani d . 1 . . O
  O3 0.2424(4) 0.2207(3) 0.0494(2) 0.0775(9) Uani d . 1 . . O
  O4 0.2546(2) 0.1625(2) 0.25925(19) 0.0545(6) Uani d . 1 . . O
  O5 0.2640(3) -0.0574(3) 0.3475(3) 0.0886(10) Uani d . 1 A . O
  N1 0.3594(3) 0.5867(2) 0.2225(2) 0.0485(7) Uani d . 1 A . N
  N2 0.3690(3) 0.4667(3) 0.2509(2) 0.0476(7) Uani d . 1 . . N
  N3 0.0278(3) 0.1196(3) 0.2715(2) 0.0512(7) Uani d . 1 . . N
  N4 0.0368(3) 0.2328(3) 0.2247(2) 0.0481(7) Uani d . 1 A . N
  C1 0.1199(4) 0.7072(4) 0.0504(3) 0.0611(10) Uani d . 1 . . C
  H1B 0.0448 0.6418 0.0157 0.073 Uiso calc R 1 . . H
  C2 0.1455(5) 0.8436(4) 0.0447(3) 0.0717(11) Uani d . 1 . . C
  H2A 0.0907 0.8858 0.0056 0.086 Uiso calc R 1 . . H
  C3 0.2617(5) 0.8992(4) 0.1057(3) 0.0670(11) Uani d . 1 . . C
  H3B 0.3027 0.9893 0.1164 0.080 Uiso calc R 1 . . H
  C4 0.2244(3) 0.6900(3) 0.1152(3) 0.0488(8) Uani d . 1 A . C
  C5 0.2520(3) 0.5717(3) 0.1520(3) 0.0465(8) Uani d . 1 . . C
  C6 0.4681(3) 0.4682(3) 0.3227(3) 0.0492(8) Uani d . 1 A . C
  H6A 0.4720 0.3865 0.3424 0.059 Uiso calc R 1 . . H
  C7 0.5727(4) 0.5771(3) 0.3761(3) 0.0517(8) Uani d . 1 . . C
  C8 0.7174(5) 0.7928(4) 0.4550(3) 0.0766(13) Uani d . 1 . . C
  H8A 0.7598 0.8810 0.4770 0.092 Uiso calc R 1 A . H
  C9 0.7611(4) 0.6960(5) 0.4914(3) 0.0720(12) Uani d . 1 A . C
  H9A 0.8389 0.7095 0.5409 0.086 Uiso calc R 1 . . H
  C10 0.6800(4) 0.5712(4) 0.4490(3) 0.0589(9) Uani d . 1 A . C
  C11 0.7105(5) 0.4482(5) 0.4782(4) 0.0813(13) Uani d . 1 . . C
  H11A 0.6423 0.3742 0.4399 0.122 Uiso calc R 1 A . H
  H11B 0.7112 0.4426 0.5509 0.122 Uiso calc R 1 . . H
  H11C 0.7977 0.4482 0.4626 0.122 Uiso calc R 1 . . H
  C12 0.0558(5) -0.1095(4) 0.3753(3) 0.0768(12) Uani d . 1 A . C
  H12A -0.0327 -0.1079 0.3772 0.092 Uiso calc R 1 . . H
  C13 0.2389(7) -0.1689(6) 0.3942(5) 0.114(2) Uani d . 1 . . C
  H13A 0.3015 -0.2158 0.4106 0.137 Uiso calc R 1 . . H
  C14 0.1161(7) -0.2027(5) 0.4134(4) 0.1016(17) Uani d . 1 . . C
  H14A 0.0764 -0.2749 0.4461 0.122 Uiso calc R 1 . . H
  C15 0.1477(4) -0.0231(4) 0.3355(3) 0.0546(9) Uani d . 1 . . C
  C17 -0.0695(3) 0.2736(3) 0.2118(3) 0.0501(8) Uani d . 1 . . C
  H17A -0.0594 0.3524 0.1823 0.060 Uiso calc R 1 A . H
  C18 -0.2004(3) 0.2162(3) 0.2359(3) 0.0524(8) Uani d . 1 A . C
  C19 -0.4056(4) 0.0814(5) 0.2858(4) 0.0878(15) Uani d . 1 . . C
  H19A -0.4727 0.0198 0.3105 0.105 Uiso calc R 1 . . H
  C20 -0.4267(4) 0.1841(4) 0.2410(4) 0.0806(14) Uani d . 1 A . C
  H20A -0.5103 0.2015 0.2309 0.097 Uiso calc R 1 . . H
  C21 -0.3113(4) 0.2640(4) 0.2101(3) 0.0635(10) Uani d . 1 . . C
  C22 -0.3061(5) 0.3865(5) 0.1630(4) 0.0984(17) Uani d . 1 A . C
  H22A -0.2165 0.4243 0.1489 0.148 Uiso calc R 1 . . H
  H22B -0.3281 0.4469 0.2097 0.148 Uiso calc R 1 . . H
  H22C -0.3703 0.3687 0.0996 0.148 Uiso calc R 1 . . H
  C23 0.4115(6) 0.1870(7) -0.0688(4) 0.121(2) Uani d . 1 . . C
  H23A 0.4882 0.2002 -0.0144 0.181 Uiso d PR 0.923(4) A 1 H
  H23B 0.3599 0.0962 -0.0777 0.181 Uiso d PR 0.923(4) A 1 H
  H23C 0.4424 0.2114 -0.1320 0.181 Uiso d PR 0.923(4) A 1 H
  H23D 0.4670 0.1599 -0.0140 0.181 Uiso d PR 0.077(4) A 2 H
  H23E 0.3956 0.1279 -0.1301 0.181 Uiso d PR 0.077(4) A 2 H
  H23F 0.4568 0.2742 -0.0824 0.181 Uiso d PR 0.077(4) A 2 H
  C24 0.1827(6) 0.2371(6) -0.1477(4) 0.1080(18) Uani d . 1 . . C
  H24A 0.1146 0.2817 -0.1444 0.162 Uiso calc PR 0.923(4) A 1 H
  H24C 0.1418 0.1440 -0.1525 0.162 Uiso calc PR 0.923(4) A 1 H
  H24D 0.2239 0.2588 -0.2074 0.162 Uiso calc PR 0.923(4) A 1 H
  H24B 0.0933 0.2428 -0.1431 0.162 Uiso d PR 0.077(4) A 2 H
  H24E 0.2392 0.3218 -0.1575 0.162 Uiso d PR 0.077(4) A 2 H
  H24F 0.1780 0.1755 -0.2052 0.162 Uiso d PR 0.077(4) A 2 H
  C16 0.1465(3) 0.0945(3) 0.2850(2) 0.0470(8) Uani d . 1 A . C
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 0.0349(2) 0.0439(2) 0.0623(3) 0.00863(16) 0.00945(17) 0.00098(16)
  S1 0.0620(6) 0.0520(5) 0.0608(6) 0.0036(4) 0.0060(4) 0.0031(4)
  S2 0.0550(6) 0.0645(6) 0.1086(9) 0.0129(5) 0.0302(6) 0.0153(5)
  S3A 0.0929(10) 0.0724(10) 0.0751(8) 0.0112(7) 0.0342(7) 0.0103(6)
  S3B 0.096(14) 0.066(13) 0.24(3) 0.055(11) 0.077(17) 0.045(14)
  O1 0.0463(14) 0.0487(13) 0.0697(16) 0.0072(11) -0.0072(12) 0.0048(11)
  O2 0.0566(16) 0.0466(13) 0.0733(16) 0.0133(11) -0.0052(13) 0.0016(11)
  O3 0.104(3) 0.0652(18) 0.0727(19) 0.0245(17) 0.0459(18) -0.0004(14)
  O4 0.0387(13) 0.0571(14) 0.0733(16) 0.0200(11) 0.0132(11) 0.0127(11)
  O5 0.083(2) 0.094(2) 0.121(3) 0.0560(18) 0.0441(19) 0.0512(19)
  N1 0.0396(15) 0.0400(14) 0.0629(17) 0.0099(11) 0.0028(13) 0.0032(12)
  N2 0.0320(14) 0.0464(15) 0.0631(17) 0.0104(11) 0.0051(12) 0.0052(12)
  N3 0.0406(16) 0.0536(16) 0.0607(17) 0.0145(13) 0.0092(13) 0.0102(13)
  N4 0.0330(14) 0.0515(15) 0.0604(17) 0.0127(12) 0.0082(12) 0.0077(12)
  C1 0.054(2) 0.058(2) 0.065(2) 0.0122(17) -0.0013(18) 0.0076(16)
  C2 0.078(3) 0.062(2) 0.075(3) 0.028(2) -0.002(2) 0.0101(19)
  C3 0.076(3) 0.0440(19) 0.078(3) 0.0173(19) 0.004(2) 0.0069(17)
  C4 0.0452(19) 0.0486(18) 0.0521(19) 0.0122(15) 0.0098(15) 0.0015(14)
  C5 0.0386(18) 0.0474(17) 0.0543(19) 0.0122(14) 0.0111(15) 0.0037(14)
  C6 0.0414(19) 0.0479(18) 0.061(2) 0.0167(14) 0.0095(16) 0.0061(14)
  C7 0.0436(19) 0.059(2) 0.0520(19) 0.0118(15) 0.0100(15) 0.0058(15)
  C8 0.079(3) 0.066(3) 0.065(3) -0.005(2) 0.002(2) -0.0024(19)
  C9 0.049(2) 0.097(3) 0.054(2) 0.001(2) -0.0030(18) -0.001(2)
  C10 0.048(2) 0.080(3) 0.0489(19) 0.0166(18) 0.0122(16) 0.0081(17)
  C11 0.071(3) 0.095(3) 0.081(3) 0.037(3) -0.004(2) 0.016(2)
  C12 0.064(3) 0.077(3) 0.093(3) 0.020(2) 0.019(2) 0.031(2)
  C13 0.130(5) 0.122(5) 0.141(5) 0.087(4) 0.061(4) 0.080(4)
  C14 0.108(4) 0.090(4) 0.125(4) 0.038(3) 0.041(4) 0.059(3)
  C15 0.055(2) 0.061(2) 0.053(2) 0.0242(17) 0.0114(17) 0.0037(16)
  C17 0.0377(18) 0.0536(19) 0.060(2) 0.0142(15) 0.0104(15) 0.0052(15)
  C18 0.0381(18) 0.058(2) 0.061(2) 0.0149(15) 0.0099(15) -0.0048(15)
  C19 0.050(3) 0.082(3) 0.135(4) 0.009(2) 0.043(3) 0.006(3)
  C20 0.045(2) 0.074(3) 0.124(4) 0.018(2) 0.025(2) -0.020(3)
  C21 0.042(2) 0.069(2) 0.082(3) 0.0203(18) 0.0156(18) -0.0089(19)
  C22 0.074(3) 0.111(4) 0.132(5) 0.057(3) 0.022(3) 0.025(3)
  C23 0.091(4) 0.196(7) 0.096(4) 0.071(4) 0.028(3) 0.011(4)
  C24 0.092(4) 0.144(5) 0.096(4) 0.041(4) 0.019(3) 0.026(3)
  C16 0.0437(19) 0.0506(18) 0.0458(17) 0.0138(15) 0.0060(14) 0.0011(13)
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 O3 . 1.997(3) yes
  Zn1 N4 . 2.022(3) yes
  Zn1 N2 . 2.032(3) yes
  Zn1 O4 . 2.038(2) yes
  Zn1 O1 . 2.045(2) yes
  S1 C8 . 1.693(4) yes
  S1 C7 . 1.730(4) yes
  S2 C19 . 1.699(5) yes
  S2 C18 . 1.716(4) yes
  S3A O3 . 1.500(3) ?
  S3A C24 . 1.755(6) ?
  S3A C23 . 1.788(6) ?
  S3A H23F . 1.7921 ?
  S3A H24E . 1.7527 ?
  S3B O3 . 1.07(3) ?
  S3B C23 . 1.81(2) ?
  S3B C24 . 1.84(3) ?
  S3B H23B . 1.8186 ?
  O1 C5 . 1.271(4) yes
  O2 C3 . 1.352(5) yes
  O2 C4 . 1.362(4) yes
  O4 C16 . 1.266(4) yes
  O5 C13 . 1.346(6) yes
  O5 C15 . 1.346(5) yes
  N1 C5 . 1.306(4) yes
  N1 N2 . 1.374(4) yes
  N2 C6 . 1.283(4) yes
  N3 C16 . 1.321(4) yes
  N3 N4 . 1.370(4) yes
  N4 C17 . 1.285(4) yes
  C1 C4 . 1.335(5) ?
  C1 C2 . 1.411(5) ?
  C1 H1B . 0.9300 ?
  C2 C3 . 1.311(6) ?
  C2 H2A . 0.9300 ?
  C3 H3B . 0.9300 ?
  C4 C5 . 1.457(5) ?
  C6 C7 . 1.419(5) ?
  C6 H6A . 0.9300 ?
  C7 C10 . 1.374(5) ?
  C8 C9 . 1.319(7) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.397(5) ?
  C9 H9A . 0.9300 ?
  C10 C11 . 1.485(6) ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
  C12 C15 . 1.326(5) ?
  C12 C14 . 1.387(7) ?
  C12 H12A . 0.9300 ?
  C13 C14 . 1.297(8) ?
  C13 H13A . 0.9300 ?
  C14 H14A . 0.9300 ?
  C15 C16 . 1.451(5) ?
  C17 C18 . 1.425(5) ?
  C17 H17A . 0.9300 ?
  C18 C21 . 1.387(5) ?
  C19 C20 . 1.322(7) ?
  C19 H19A . 0.9300 ?
  C20 C21 . 1.399(6) ?
  C20 H20A . 0.9300 ?
  C21 C22 . 1.465(6) ?
  C22 H22A . 0.9600 ?
  C22 H22B . 0.9600 ?
  C22 H22C . 0.9600 ?
  C23 H23A . 0.9600 ?
  C23 H23B . 0.9600 ?
  C23 H23C . 0.9599 ?
  C23 H23D . 0.9600 ?
  C23 H23E . 0.9600 ?
  C23 H23F . 0.9599 ?
  C24 H24A . 0.9600 ?
  C24 H24C . 0.9600 ?
  C24 H24D . 0.9600 ?
  C24 H24B . 0.9601 ?
  C24 H24E . 0.9600 ?
  C24 H24F . 0.9599 ?