#------------------------------------------------------------------------------
#$Date: 2012-01-03 19:39:29 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/38/2013830.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_2013830
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m35
_journal_page_last  m38
_publ_section_title
;
Bis(saccharinato-\kN)complexes of zinc(II) with N,N-bidentate
2-aminomethylpyridine and 2-aminoethylpyridine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Yilmaz, Veysel T.'
  'Caglar, Sema'
  'Harrison, William T. A.'
_chemical_formula_moiety  'C21 H18 N4 O6 S2 Zn'
_chemical_formula_sum  'C21 H18 N4 O6 S2 Zn'
_chemical_formula_iupac  '[Zn (C7 H4 N O3 S)2 (C7 H10 N2)]'
_chemical_formula_weight  551.88
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.1654(4)
_cell_length_b  13.9784(6)
_cell_length_c  17.4679(7)
_cell_angle_alpha  90.00
_cell_angle_beta  100.5220(10)
_cell_angle_gamma  90.00
_cell_volume  2200.31(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.666
_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 0.32239(2) 0.538171(15) 0.289643(12) 0.03199(7) Uani d . 1 . . Zn
  S1 -0.01046(6) 0.58938(4) 0.19492(3) 0.03958(12) Uani d . 1 . . S
  O1 0.24893(15) 0.40557(10) 0.15034(8) 0.0429(3) Uani d . 1 . . O
  O2 -0.07643(18) 0.57493(12) 0.26231(10) 0.0568(4) Uani d . 1 . . O
  O3 0.00534(18) 0.68646(11) 0.17170(11) 0.0628(5) Uani d . 1 . . O
  N1 0.14761(17) 0.53148(11) 0.20494(9) 0.0348(4) Uani d . 1 . . N
  C1 0.1429(2) 0.45752(13) 0.15230(11) 0.0329(4) Uani d . 1 . . C
  C2 -0.0048(2) 0.45082(13) 0.09994(11) 0.0334(4) Uani d . 1 . . C
  C3 -0.0496(2) 0.38642(15) 0.03971(12) 0.0414(5) Uani d . 1 . . C
  H3 0.0135 0.3380 0.0293 0.050 Uiso calc R 1 . . H
  C4 -0.1903(2) 0.39605(17) -0.00432(13) 0.0485(5) Uani d . 1 . . C
  H4 -0.2223 0.3536 -0.0449 0.058 Uiso calc R 1 . . H
  C5 -0.2836(2) 0.46784(18) 0.01126(14) 0.0511(6) Uani d . 1 . . C
  H5 -0.3771 0.4734 -0.0198 0.061 Uiso calc R 1 . . H
  C6 -0.2422(2) 0.53192(17) 0.07182(13) 0.0465(5) Uani d . 1 . . C
  H6 -0.3059 0.5798 0.0827 0.056 Uiso calc R 1 . . H
  C7 -0.1005(2) 0.52090(14) 0.11537(11) 0.0352(4) Uani d . 1 . . C
  S2 0.47285(5) 0.70981(4) 0.20797(3) 0.03531(11) Uani d . 1 . . S
  O4 0.64442(18) 0.57233(12) 0.37928(10) 0.0578(4) Uani d . 1 . . O
  O5 0.34243(17) 0.76421(12) 0.21268(10) 0.0594(5) Uani d . 1 . . O
  O6 0.48760(18) 0.67848(13) 0.13182(8) 0.0562(4) Uani d . 1 . . O
  N2 0.48779(17) 0.62166(11) 0.26959(9) 0.0330(3) Uani d . 1 . . N
  C8 0.6140(2) 0.62947(14) 0.32633(12) 0.0370(4) Uani d . 1 . . C
  C9 0.7011(2) 0.71659(14) 0.31581(11) 0.0351(4) Uani d . 1 . . C
  C10 0.8330(2) 0.74771(17) 0.36012(14) 0.0475(5) Uani d . 1 . . C
  H10 0.8809 0.7119 0.4022 0.057 Uiso calc R 1 . . H
  C11 0.8918(3) 0.83278(18) 0.34059(15) 0.0534(6) Uani d . 1 . . C
  H11 0.9812 0.8542 0.3695 0.064 Uiso calc R 1 . . H
  C12 0.8211(3) 0.88708(17) 0.27895(15) 0.0526(6) Uani d . 1 . . C
  H12 0.8621 0.9453 0.2680 0.063 Uiso calc R 1 . . H
  C13 0.6896(2) 0.85645(15) 0.23286(13) 0.0442(5) Uani d . 1 . . C
  H13 0.6417 0.8922 0.1908 0.053 Uiso calc R 1 . . H
  C14 0.6337(2) 0.77015(13) 0.25283(11) 0.0333(4) Uani d . 1 . . C
  N3 0.25687(17) 0.59319(11) 0.38658(9) 0.0321(3) Uani d . 1 . . N
  N4 0.39238(19) 0.40864(12) 0.33288(10) 0.0382(4) Uani d . 1 . . N
  H4A 0.3410 0.3631 0.3030 0.046 Uiso calc R 1 . . H
  H4B 0.4887 0.4017 0.3297 0.046 Uiso calc R 1 . . H
  C15 0.2517(2) 0.68840(14) 0.39606(12) 0.0388(4) Uani d . 1 . . C
  H15 0.2757 0.7277 0.3572 0.047 Uiso calc R 1 . . H
  C16 0.2127(2) 0.73031(15) 0.46021(12) 0.0442(5) Uani d . 1 . . C
  H16 0.2115 0.7965 0.4652 0.053 Uiso calc R 1 . . H
  C17 0.1754(3) 0.67217(16) 0.51706(13) 0.0481(5) Uani d . 1 . . C
  H17 0.1483 0.6986 0.5613 0.058 Uiso calc R 1 . . H
  C18 0.1785(2) 0.57407(16) 0.50783(12) 0.0423(5) Uani d . 1 . . C
  H18 0.1526 0.5339 0.5457 0.051 Uiso calc R 1 . . H
  C19 0.2203(2) 0.53578(13) 0.44196(11) 0.0326(4) Uani d . 1 . . C
  C20 0.2274(2) 0.42965(14) 0.42972(13) 0.0431(5) Uani d . 1 . . C
  H20A 0.1510 0.4121 0.3859 0.052 Uiso calc R 1 . . H
  H20B 0.2048 0.3976 0.4754 0.052 Uiso calc R 1 . . H
  C21 0.3755(3) 0.39329(15) 0.41479(12) 0.0443(5) Uani d . 1 . . C
  H21A 0.4549 0.4261 0.4491 0.053 Uiso calc R 1 . . H
  H21B 0.3840 0.3255 0.4267 0.053 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 0.03876(12) 0.02832(12) 0.02931(12) -0.00321(9) 0.00735(9) -0.00036(9)
  S1 0.0395(3) 0.0316(3) 0.0494(3) 0.0029(2) 0.0125(2) -0.0066(2)
  O1 0.0425(8) 0.0422(8) 0.0417(8) 0.0129(6) 0.0014(6) -0.0075(6)
  O2 0.0595(10) 0.0625(11) 0.0543(10) 0.0002(8) 0.0261(8) -0.0175(8)
  O3 0.0590(10) 0.0286(8) 0.1002(14) 0.0024(7) 0.0130(10) 0.0011(8)
  N1 0.0373(8) 0.0324(9) 0.0343(9) 0.0030(7) 0.0053(7) -0.0069(7)
  C1 0.0387(10) 0.0305(10) 0.0293(9) 0.0006(8) 0.0062(8) 0.0006(7)
  C2 0.0348(9) 0.0339(10) 0.0312(10) 0.0002(8) 0.0053(8) 0.0041(7)
  C3 0.0470(12) 0.0414(12) 0.0348(11) -0.0007(9) 0.0046(9) -0.0032(9)
  C4 0.0461(12) 0.0572(15) 0.0395(12) -0.0120(11) 0.0009(10) -0.0013(10)
  C5 0.0345(11) 0.0723(17) 0.0438(13) -0.0061(11) -0.0001(9) 0.0117(12)
  C6 0.0353(10) 0.0532(14) 0.0523(13) 0.0041(9) 0.0115(9) 0.0107(11)
  C7 0.0359(10) 0.0349(11) 0.0361(10) -0.0017(8) 0.0098(8) 0.0033(8)
  S2 0.0362(2) 0.0364(3) 0.0333(3) -0.00100(19) 0.00645(19) 0.00789(19)
  O4 0.0555(10) 0.0549(10) 0.0550(10) -0.0082(8) -0.0113(8) 0.0258(8)
  O5 0.0432(8) 0.0545(10) 0.0810(13) 0.0149(7) 0.0129(8) 0.0249(9)
  O6 0.0674(10) 0.0717(12) 0.0294(8) -0.0193(9) 0.0083(7) -0.0028(7)
  N2 0.0345(8) 0.0304(8) 0.0335(9) -0.0032(6) 0.0042(7) 0.0066(6)
  C8 0.0367(10) 0.0352(11) 0.0385(11) -0.0003(8) 0.0049(8) 0.0036(8)
  C9 0.0355(10) 0.0324(10) 0.0385(11) -0.0005(8) 0.0099(8) -0.0022(8)
  C10 0.0403(11) 0.0496(14) 0.0511(14) -0.0055(10) 0.0044(10) -0.0028(10)
  C11 0.0421(12) 0.0511(15) 0.0676(17) -0.0123(10) 0.0114(11) -0.0169(12)
  C12 0.0588(14) 0.0378(12) 0.0683(17) -0.0143(11) 0.0303(13) -0.0129(11)
  C13 0.0571(13) 0.0353(11) 0.0442(12) -0.0040(10) 0.0200(10) 0.0010(9)
  C14 0.0387(10) 0.0291(10) 0.0350(10) -0.0025(8) 0.0142(8) -0.0039(8)
  N3 0.0407(9) 0.0287(8) 0.0272(8) -0.0037(7) 0.0069(7) -0.0010(6)
  N4 0.0405(9) 0.0311(9) 0.0449(10) 0.0001(7) 0.0128(8) 0.0016(7)
  C15 0.0512(12) 0.0299(10) 0.0370(11) -0.0022(9) 0.0127(9) 0.0017(8)
  C16 0.0582(13) 0.0320(11) 0.0430(12) 0.0041(9) 0.0111(10) -0.0039(9)
  C17 0.0668(14) 0.0456(13) 0.0346(11) 0.0110(11) 0.0166(10) -0.0038(9)
  C18 0.0546(12) 0.0428(12) 0.0323(11) 0.0041(10) 0.0151(9) 0.0065(9)
  C19 0.0358(9) 0.0317(10) 0.0303(10) -0.0033(8) 0.0056(7) 0.0024(8)
  C20 0.0612(13) 0.0298(10) 0.0419(12) -0.0091(9) 0.0196(10) 0.0027(8)
  C21 0.0600(13) 0.0304(11) 0.0404(12) 0.0045(9) 0.0038(10) 0.0066(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 N1 . 1.9744(16) yes
  Zn1 N2 . 1.9942(15) yes
  Zn1 N4 . 2.0207(16) yes
  Zn1 N3 . 2.0472(15) yes
  S1 O3 . 1.4312(17) ?
  S1 O2 . 1.4326(16) ?
  S1 N1 . 1.6407(16) ?
  S1 C7 . 1.763(2) ?
  O1 C1 . 1.219(2) ?
  N1 C1 . 1.379(2) ?
  C1 C2 . 1.491(3) ?
  C2 C7 . 1.374(3) ?
  C2 C3 . 1.389(3) ?
  C3 C4 . 1.382(3) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.378(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.385(3) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.388(3) ?
  C6 H6 . 0.9300 ?
  S2 O6 . 1.4300(15) ?
  S2 O5 . 1.4317(15) ?
  S2 N2 . 1.6253(16) ?
  S2 C14 . 1.7543(19) ?
  O4 C8 . 1.215(2) ?
  N2 C8 . 1.383(2) ?
  C8 C9 . 1.486(3) ?
  C9 C14 . 1.380(3) ?
  C9 C10 . 1.381(3) ?
  C10 C11 . 1.374(3) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.379(3) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.389(3) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.380(3) ?
  C13 H13 . 0.9300 ?
  N3 C15 . 1.343(2) ?
  N3 C19 . 1.346(2) ?
  N4 C21 . 1.483(2) ?
  N4 H4A . 0.9000 ?
  N4 H4B . 0.9000 ?
  C15 C16 . 1.369(3) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.374(3) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.382(3) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.385(3) ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.502(3) ?
  C20 C21 . 1.516(3) ?
  C20 H20A . 0.9700 ?
  C20 H20B . 0.9700 ?
  C21 H21A . 0.9700 ?
  C21 H21B . 0.9700 ?
_cod_database_code 2013830