#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200771.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_2200771
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m431
_journal_page_last  m432
_publ_section_title
;
Diaquabis(nicotinamide)bis(o-sulfobenzimidato-N)cadmium(II)
;
loop_
_publ_author_name
  '\;Cakir, Semiha'
  'Naumov, Pan\<ce'
  'Bulut, \.Iclal'
  'Bi\;cer, Ender'
  '\;Cakir, Osman'
  'Jovanovski, Gligor'
  'Ibrahim Abdul Razak'
  'Chantrapromma, Suchada'
  'Fun, Hoong-Kun'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C26 H24 Cd N6 O10 S2'
_chemical_formula_sum  'C26 H24 Cd N6 O10 S2'
_chemical_formula_iupac  '[Cd (C7 H4 N O3 S)2, (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_weight  757.03
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.65470(10)
_cell_length_b  19.1163(2)
_cell_length_c  10.82850(10)
_cell_angle_alpha  90.00
_cell_angle_beta  106.0410(10)
_cell_angle_gamma  90.00
_cell_volume  1522.83(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.651
_diffrn_ambient_temperature  298(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
  Cd1  .5000  .5000  .5000  .02530(10)
  Uani d S 1 . . Cd
  S1  .55820(8)  .34077(3)  .66052(6)  .0294(2) Uani d . 1 . . S
  O1  .4791(3)  .37020(10)
  .7551(2)  .0460(10)
  Uani d . 1 . . O
  O2  .4365(3)  .30130(10)
  .5619(2)  .0570(10)
  Uani d . 1 . . O
  O3  .9463(3)  .42630(10)
  .5881(2)  .0450(10)
  Uani d . 1 . . O
  O4  .9333(4)  .4898(2)  .1474(3)  .0930(10)
  Uani d . 1 . . O
  O1w  .7820(3)  .55300(10)
  .5312(2)  .0410(10)
  Uani d . 1 . . O
  N1  .6595(3)  .40160(10)
  .6010(2)  .0280(10)
  Uani d . 1 . . N
  N2  .5082(3)  .45190(10)
  .2998(2)  .0320(10)
  Uani d . 1 . . N
  N3  .7929(4)  .4435(2)  -.0434(3)  .0600(10)
  Uani d . 1 . . N
  C1  .7538(3)  .29260(10)
  .7341(2)  .0330(10)
  Uani d . 1 . . C
  C2  .7736(5)  .2331(2)  .8101(3)  .0550(10)
  Uani d . 1 . . C
  C3  .9479(6)  .2073(2)  .8558(4)  .0730(10)
  Uani d . 1 . . C
  C4 1.0943(5)  .2391(2)  .8277(4)  .0700(10)
  Uani d . 1 . . C
  C5 1.0728(4)  .2990(2)  .7533(3)  .0530(10)
  Uani d . 1 . . C
  C6  .8985(3)  .32520(10)
  .7060(2)  .0320(10)
  Uani d . 1 . . C
  C7  .8401(3)  .38910(10)
  .6261(2)  .0300(10)
  Uani d . 1 . . C
  C8  .3753(4)  .4083(2)  .2374(3)  .0450(10)
  Uani d . 1 . . C
  C9  .3729(5)  .3773(2)  .1225(3)  .0590(10)
  Uani d . 1 . . C
  C10  .5102(5)  .3917(2)  .0666(3)  .0530(10)
  Uani d . 1 . . C
  C11  .6476(4)  .4370(2)  .1283(3)  .0370(10)
  Uani d . 1 . . C
  C12  .6409(4)  .4650(2)  .2449(3)  .0340(10)
  Uani d . 1 . . C
  C13  .8030(4)  .4586(2)  .0770(3)  .0500(10)
  Uani d . 1 . . C
  H1w1  .828(6)  .570(2)  .482(4)  .070(10)
  Uiso d . 1 . . H
  H1w2  .853(7)  .524(3)  .554(5)  .08(2) Uiso d . 1 . . H
  H1n1  .877(4)  .456(2)  -.072(3)  .040(10)
  Uiso d . 1 . . H
  H1n2  .697(5)  .423(2)  -.095(4)  .060(10)
  Uiso d . 1 . . H
  H2  .675(5)  .212(2)  .826(4)  .070(10)
  Uiso d . 1 . . H
  H3  .975(6)  .165(2)  .907(4)  .090(10)
  Uiso d . 1 . . H
  H4 1.215(6)  .224(3)  .863(4)  .11(2) Uiso d . 1 . . H
  H5 1.167(5)  .326(2)  .729(3)  .050(10)
  Uiso d . 1 . . H
  H8  .279(4)  .401(2)  .271(3)  .040(10)
  Uiso d . 1 . . H
  H9  .284(6)  .345(2)  .084(4)  .080(10)
  Uiso d . 1 . . H
  H10  .515(4)  .370(2)  -.005(3)  .060(10)
  Uiso d . 1 . . H
  H12  .728(6)  .496(2)  .284(4)  .050(10)
  Uiso d . 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
  Cd1  .02590(10)
  .0294(2)  .0244(2)  .00250(10)
  .01320(10)
  .00310(10)
  S1  .0222(3)  .0331(3)  .0303(3)  -.0036(2)  .0032(2)  .0062(2)
  O1  .0360(10)
  .0580(10)
  .0540(10)
  -.0020(10)
  .0270(10)
  .0090(10)
  O2  .0460(10)
  .0530(10)
  .0560(10)
  -.0150(10)
  -.0160(10)
  .0020(10)
  O3  .0350(10)
  .0490(10)
  .0610(10)
  .0020(10)
  .0310(10)
  .0110(10)
  O4  .071(2)  .168(3)  .055(2)  -.068(2)  .042(2)  -.052(2)
  O1w  .0330(10)
  .0460(10)
  .0520(10)
  -.0020(10)
  .0250(10)
  .0070(10)
  N1  .0250(10)
  .0310(10)
  .0310(10)
  .0020(10)
  .0120(10)
  .0090(10)
  N2  .0370(10)
  .0360(10)
  .0270(10)
  .0030(10)
  .0170(10)
  .0020(10)
  N3  .057(2)  .093(2)  .041(2)  -.028(2)  .0340(10)
  -.024(2)
  C1  .0320(10)
  .0350(10)
  .0300(10)
  .0030(10)
  .0030(10)
  .0060(10)
  C2  .056(2)  .050(2)  .056(2)  .002(2)  .010(2)  .023(2)
  C3  .074(3)  .067(2)  .070(3)  .025(2)  .007(2)  .036(2)
  C4  .051(2)  .082(3)  .068(2)  .032(2)  -.001(2)  .024(2)
  C5  .033(2)  .068(2)  .056(2)  .013(2)  .0090(10)
  .009(2)
  C6  .0290(10)
  .0370(10)
  .0310(10)
  .0060(10)
  .0070(10)
  .0040(10)
  C7  .0290(10)
  .0340(10)
  .0300(10)
  .0030(10)
  .0140(10)
  .0010(10)
  C8  .047(2)  .057(2)  .039(2)  -.0120(10)
  .0270(10)
  -.0070(10)
  C9  .065(2)  .074(2)  .046(2)  -.032(2)  .028(2)  -.022(2)
  C10  .063(2)  .064(2)  .040(2)  -.021(2)  .029(2)  -.020(2)
  C11  .0400(10)
  .045(2)  .0340(10)
  -.0030(10)
  .0210(10)
  -.0060(10)
  C12  .0370(10)
  .040(2)  .0290(10)
  -.0020(10)
  .0160(10)
  -.0040(10)
  C13  .048(2)  .073(2)  .039(2)  -.013(2)  .0280(10)
  -.017(2)
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
  Cd1 O1w . 2.323(2) yes
  Cd1 O1w 3_666 2.323(2) no
  Cd1 N1 . 2.343(2) yes
  Cd1 N1 3_666 2.343(2) no
  Cd1 N2 . 2.371(2) yes
  Cd1 N2 3_666 2.371(2) no
  S1 O1 . 1.441(2) yes
  S1 O2 . 1.424(2) yes
  S1 N1 . 1.626(2) yes
  S1 C1 . 1.751(3) no
  O3 C7 . 1.233(3) yes
  O4 C13 . 1.229(4) no
  N1 C7 . 1.355(3) yes
  N2 C12 . 1.335(3) no
  N2 C8 . 1.344(4) no
  N3 C13 . 1.317(4) no
  C1 C6 . 1.376(4) no
  C1 C2 . 1.387(4) no
  C2 C3 . 1.380(5) no
  C3 C4 . 1.381(6) no
  C4 C5 . 1.383(5) no
  C5 C6 . 1.384(4) no
  C6 C7 . 1.492(4) no
  C8 C9 . 1.374(4) no
  C9 C10 . 1.378(5) no
  C10 C11 . 1.383(4) no
  C11 C12 . 1.385(4) no
  C11 C13 . 1.503(4) no
  O1w H1w1 .  .78(4) no
  O1w H1w2 .  .77(5) no
  N3 H1n1 .  .82(3) no
  N3 H1n2 .  .88(4) no
  C2 H2 .  .92(4) no
  C3 H3 .  .97(5) no
  C4 H4 .  .94(5) no
  C5 H5 .  .98(3) no
  C8 H8 .  .91(3) no
  C9 H9 .  .93(4) no
  C10 H10 .  .89(4) no
  C12 H12 .  .90(4) no