#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012905.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_2012905
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m427
_journal_page_last  m430
_publ_section_title
;
Bis(2-pyridylmethanol)bis(saccharinato)zinc(II) and -cadmium(II) at 120 K:
three-dimensional structures containing both N- and O-coordinated ambidentate
saccharinate ligands
;
loop_
_publ_author_name
  'Yilmaz, Veysel T.'
  'Guney, Serkan'
  'Andac, Omer'
  'Harrison, William T. A.'
_chemical_formula_moiety  'C26 H22 N4 O8 S2 Zn'
_chemical_formula_sum  'C26 H22 N4 O8 S2 Zn'
_chemical_formula_iupac  '[Zn (C7 H4 N O3 S)2 (C6 H7 N1 O1)2]'
_chemical_formula_weight  647.97
_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  8.9874(2)
_cell_length_b  11.1630(2)
_cell_length_c  13.1879(3)
_cell_angle_alpha  99.1532(8)
_cell_angle_beta  95.0138(9)
_cell_angle_gamma  95.729(2)
_cell_volume  1292.52(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.665
_diffrn_ambient_temperature  120(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 0.38648(2) 0.29128(2) 0.223516(17) 0.01324(8) Uani d . 1 . . Zn
  O1 0.52823(16) 0.35896(13) 0.11421(11) 0.0169(3) Uani d D 1 . . O
  H1O 0.477(2) 0.4124(17) 0.0969(18) 0.020 Uiso d D 1 . . H
  O2 0.57861(16) 0.19005(13) 0.26526(11) 0.0169(3) Uani d D 1 . . O
  H2O 0.537(3) 0.1311(16) 0.2869(18) 0.020 Uiso d D 1 . . H
  N1 0.33447(19) 0.15621(15) 0.08872(13) 0.0133(3) Uani d . 1 . . N
  N2 0.52242(18) 0.41856(15) 0.33549(13) 0.0139(3) Uani d . 1 . . N
  C1 0.2202(2) 0.06560(18) 0.07478(16) 0.0157(4) Uani d . 1 . . C
  H1 0.1584 0.0595 0.1290 0.019 Uiso calc R 1 . . H
  C2 0.1891(2) -0.01850(19) -0.01478(16) 0.0175(4) Uani d . 1 . . C
  H2 0.1089 -0.0824 -0.0216 0.021 Uiso calc R 1 . . H
  C3 0.2771(2) -0.0082(2) -0.09490(17) 0.0198(5) Uani d . 1 . . C
  H3 0.2577 -0.0647 -0.1578 0.024 Uiso calc R 1 . . H
  C4 0.3932(2) 0.0851(2) -0.08186(17) 0.0203(5) Uani d . 1 . . C
  H4 0.4544 0.0943 -0.1359 0.024 Uiso calc R 1 . . H
  C5 0.4196(2) 0.16557(18) 0.01131(16) 0.0153(4) Uani d . 1 . . C
  C6 0.5469(2) 0.26750(18) 0.02996(16) 0.0174(4) Uani d . 1 . . C
  H6A 0.6428 0.2336 0.0441 0.021 Uiso calc R 1 . . H
  H6B 0.5527 0.3047 -0.0331 0.021 Uiso calc R 1 . . H
  C7 0.4957(2) 0.53560(18) 0.36046(16) 0.0162(4) Uani d . 1 . . C
  H7 0.4078 0.5606 0.3285 0.019 Uiso calc R 1 . . H
  C8 0.5902(2) 0.62052(19) 0.43032(16) 0.0169(4) Uani d . 1 . . C
  H8 0.5678 0.7024 0.4463 0.020 Uiso calc R 1 . . H
  C9 0.7185(2) 0.58450(19) 0.47681(16) 0.0177(4) Uani d . 1 . . C
  H9 0.7849 0.6409 0.5261 0.021 Uiso calc R 1 . . H
  C10 0.7484(2) 0.46528(19) 0.45035(16) 0.0171(4) Uani d . 1 . . C
  H10 0.8370 0.4390 0.4801 0.021 Uiso calc R 1 . . H
  C11 0.6475(2) 0.38429(18) 0.37973(15) 0.0139(4) Uani d . 1 . . C
  C12 0.6761(2) 0.25316(19) 0.35234(16) 0.0181(4) Uani d . 1 . . C
  H12A 0.7818 0.2502 0.3372 0.022 Uiso calc R 1 . . H
  H12B 0.6615 0.2115 0.4122 0.022 Uiso calc R 1 . . H
  S1 0.34019(6) -0.11760(5) 0.33629(4) 0.01998(13) Uani d . 1 . . S
  N3 0.3809(2) 0.02314(15) 0.31906(14) 0.0175(4) Uani d . 1 . . N
  O3 0.25978(16) 0.19410(12) 0.31380(11) 0.0163(3) Uani d . 1 . . O
  O4 0.4161(2) -0.13807(15) 0.43137(13) 0.0317(4) Uani d . 1 . . O
  O5 0.35998(19) -0.20078(14) 0.24490(13) 0.0305(4) Uani d . 1 . . O
  C13 0.2614(2) 0.08481(18) 0.32599(15) 0.0151(4) Uani d . 1 . . C
  C14 0.1231(2) 0.01129(19) 0.34554(16) 0.0177(4) Uani d . 1 . . C
  C15 -0.0176(3) 0.0489(2) 0.35650(18) 0.0255(5) Uani d . 1 . . C
  H15 -0.0349 0.1310 0.3540 0.031 Uiso calc R 1 . . H
  C16 -0.1325(3) -0.0373(2) 0.3712(2) 0.0317(6) Uani d . 1 . . C
  H16 -0.2302 -0.0140 0.3791 0.038 Uiso calc R 1 . . H
  C17 -0.1066(3) -0.1569(2) 0.37455(19) 0.0317(6) Uani d . 1 . . C
  H17 -0.1874 -0.2144 0.3839 0.038 Uiso calc R 1 . . H
  C18 0.0349(3) -0.1949(2) 0.36452(18) 0.0281(5) Uani d . 1 . . C
  H18 0.0529 -0.2768 0.3673 0.034 Uiso calc R 1 . . H
  C19 0.1479(3) -0.10767(19) 0.35033(16) 0.0197(4) Uani d . 1 . . C
  S2 0.04298(5) 0.37705(4) 0.22439(4) 0.01333(11) Uani d . 1 . . S
  N4 0.21309(18) 0.39888(15) 0.19066(13) 0.0134(3) Uani d . 1 . . N
  O6 0.34309(16) 0.52299(13) 0.09695(11) 0.0192(3) Uani d . 1 . . O
  O7 -0.03371(16) 0.26245(13) 0.17043(11) 0.0199(3) Uani d . 1 . . O
  O8 0.04240(16) 0.39778(14) 0.33447(11) 0.0190(3) Uani d . 1 . . O
  C20 0.2284(2) 0.49276(18) 0.13616(15) 0.0145(4) Uani d . 1 . . C
  C21 0.0901(2) 0.55604(18) 0.12855(15) 0.0148(4) Uani d . 1 . . C
  C22 0.0676(2) 0.65791(19) 0.08383(17) 0.0194(4) Uani d . 1 . . C
  H22 0.1457 0.6977 0.0528 0.023 Uiso calc R 1 . . H
  C23 -0.0722(3) 0.7000(2) 0.08575(17) 0.0221(5) Uani d . 1 . . C
  H23 -0.0903 0.7695 0.0553 0.027 Uiso calc R 1 . . H
  C24 -0.1868(2) 0.6424(2) 0.13157(18) 0.0226(5) Uani d . 1 . . C
  H24 -0.2814 0.6734 0.1321 0.027 Uiso calc R 1 . . H
  C25 -0.1647(2) 0.54010(19) 0.17650(17) 0.0188(4) Uani d . 1 . . C
  H25 -0.2422 0.4998 0.2076 0.023 Uiso calc R 1 . . H
  C26 -0.0245(2) 0.50023(18) 0.17353(15) 0.0149(4) Uani d . 1 . . 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 0.01296(13) 0.01078(13) 0.01609(13) 0.00128(9) 0.00212(9) 0.00237(9)
  O1 0.0161(8) 0.0135(7) 0.0222(8) 0.0021(6) 0.0038(6) 0.0052(6)
  O2 0.0164(8) 0.0132(7) 0.0212(8) 0.0023(6) 0.0028(6) 0.0021(6)
  N1 0.0141(9) 0.0119(8) 0.0146(9) 0.0035(6) 0.0024(6) 0.0028(7)
  N2 0.0127(9) 0.0129(8) 0.0172(9) 0.0025(6) 0.0033(6) 0.0041(7)
  C1 0.0168(11) 0.0130(10) 0.0182(11) 0.0028(8) 0.0036(8) 0.0041(8)
  C2 0.0166(11) 0.0131(10) 0.0218(11) 0.0018(8) -0.0012(8) 0.0017(8)
  C3 0.0222(12) 0.0178(11) 0.0190(11) 0.0077(9) 0.0011(8) -0.0007(9)
  C4 0.0244(12) 0.0206(11) 0.0187(11) 0.0102(9) 0.0071(9) 0.0047(9)
  C5 0.0164(11) 0.0141(10) 0.0180(11) 0.0061(8) 0.0040(8) 0.0069(8)
  C6 0.0195(11) 0.0142(10) 0.0209(11) 0.0040(8) 0.0087(8) 0.0052(8)
  C7 0.0160(11) 0.0138(10) 0.0199(11) 0.0039(8) 0.0032(8) 0.0035(8)
  C8 0.0173(11) 0.0123(10) 0.0219(11) 0.0022(8) 0.0050(8) 0.0036(8)
  C9 0.0184(11) 0.0170(11) 0.0169(11) -0.0006(8) 0.0026(8) 0.0018(8)
  C10 0.0150(11) 0.0194(11) 0.0180(11) 0.0034(8) 0.0010(8) 0.0060(8)
  C11 0.0137(10) 0.0136(10) 0.0163(10) 0.0028(8) 0.0056(8) 0.0052(8)
  C12 0.0169(11) 0.0149(10) 0.0227(11) 0.0044(8) 0.0005(8) 0.0029(8)
  S1 0.0242(3) 0.0115(2) 0.0258(3) 0.0049(2) 0.0049(2) 0.0046(2)
  N3 0.0188(10) 0.0113(8) 0.0236(10) 0.0031(7) 0.0033(7) 0.0051(7)
  O3 0.0197(8) 0.0118(7) 0.0198(8) 0.0044(6) 0.0061(6) 0.0060(6)
  O4 0.0383(11) 0.0242(9) 0.0362(10) 0.0109(7) -0.0017(8) 0.0143(8)
  O5 0.0361(10) 0.0167(8) 0.0386(10) 0.0042(7) 0.0141(8) -0.0024(7)
  C13 0.0194(11) 0.0146(10) 0.0119(10) 0.0034(8) 0.0021(8) 0.0027(8)
  C14 0.0208(11) 0.0176(11) 0.0157(11) 0.0030(8) 0.0024(8) 0.0055(8)
  C15 0.0253(13) 0.0240(12) 0.0312(13) 0.0060(9) 0.0091(9) 0.0116(10)
  C16 0.0230(13) 0.0346(14) 0.0409(15) 0.0020(10) 0.0104(10) 0.0142(12)
  C17 0.0304(14) 0.0299(14) 0.0358(15) -0.0056(11) 0.0089(11) 0.0110(11)
  C18 0.0375(15) 0.0175(11) 0.0297(13) -0.0022(10) 0.0087(10) 0.0064(10)
  C19 0.0261(12) 0.0162(11) 0.0182(11) 0.0034(9) 0.0055(8) 0.0053(8)
  S2 0.0121(3) 0.0125(2) 0.0160(3) 0.00139(18) 0.00106(18) 0.00418(19)
  N4 0.0111(9) 0.0131(8) 0.0169(9) 0.0017(6) 0.0025(6) 0.0050(7)
  O6 0.0178(8) 0.0153(7) 0.0272(8) 0.0026(6) 0.0083(6) 0.0080(6)
  O7 0.0182(8) 0.0130(7) 0.0271(8) -0.0032(6) -0.0001(6) 0.0037(6)
  O8 0.0190(8) 0.0240(8) 0.0165(8) 0.0067(6) 0.0033(6) 0.0072(6)
  C20 0.0169(11) 0.0095(9) 0.0164(10) 0.0013(8) 0.0004(8) 0.0014(8)
  C21 0.0163(11) 0.0127(10) 0.0150(10) 0.0015(8) -0.0003(8) 0.0020(8)
  C22 0.0195(11) 0.0171(11) 0.0225(11) 0.0014(8) 0.0025(8) 0.0064(9)
  C23 0.0232(12) 0.0185(11) 0.0269(12) 0.0054(9) -0.0014(9) 0.0111(9)
  C24 0.0167(11) 0.0234(12) 0.0285(12) 0.0068(9) -0.0023(9) 0.0061(9)
  C25 0.0143(11) 0.0185(11) 0.0235(11) 0.0009(8) 0.0011(8) 0.0040(9)
  C26 0.0160(11) 0.0120(10) 0.0155(10) 0.0007(8) -0.0018(8) 0.0007(8)
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 . 2.0717(14) yes
  Zn1 N2 . 2.0887(17) yes
  Zn1 N4 . 2.1167(16) yes
  Zn1 N1 . 2.1244(17) yes
  Zn1 O1 . 2.1788(14) yes
  Zn1 O2 . 2.2323(14) yes
  O1 C6 . 1.418(2) ?
  O1 H1O . 0.834(10) ?
  O2 C12 . 1.423(2) ?
  O2 H2O . 0.828(10) ?
  N1 C5 . 1.339(3) ?
  N1 C1 . 1.346(3) ?
  N2 C11 . 1.339(3) ?
  N2 C7 . 1.346(3) ?
  C1 C2 . 1.375(3) ?
  C1 H1 . 0.9500 ?
  C2 C3 . 1.386(3) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.378(3) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.389(3) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.506(3) ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C7 C8 . 1.376(3) ?
  C7 H7 . 0.9500 ?
  C8 C9 . 1.384(3) ?
  C8 H8 . 0.9500 ?
  C9 C10 . 1.380(3) ?
  C9 H9 . 0.9500 ?
  C10 C11 . 1.389(3) ?
  C10 H10 . 0.9500 ?
  C11 C12 . 1.504(3) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  S1 O5 . 1.4356(17) ?
  S1 O4 . 1.4363(17) ?
  S1 N3 . 1.6330(18) ?
  S1 C19 . 1.767(2) ?
  N3 C13 . 1.334(3) ?
  O3 C13 . 1.257(2) ?
  C13 C14 . 1.485(3) ?
  C14 C19 . 1.378(3) ?
  C14 C15 . 1.384(3) ?
  C15 C16 . 1.388(3) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.385(4) ?
  C16 H16 . 0.9500 ?
  C17 C18 . 1.390(4) ?
  C17 H17 . 0.9500 ?
  C18 C19 . 1.382(3) ?
  C18 H18 . 0.9500 ?
  S2 O8 . 1.4338(15) ?
  S2 O7 . 1.4376(15) ?
  S2 N4 . 1.6351(17) ?
  S2 C26 . 1.760(2) ?
  N4 C20 . 1.364(3) ?
  O6 C20 . 1.234(2) ?
  C20 C21 . 1.493(3) ?
  C21 C26 . 1.378(3) ?
  C21 C22 . 1.386(3) ?
  C22 C23 . 1.386(3) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.393(3) ?
  C23 H23 . 0.9500 ?
  C24 C25 . 1.390(3) ?
  C24 H24 . 0.9500 ?
  C25 C26 . 1.380(3) ?
  C25 H25 . 0.9500 ?