#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013831.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_2013831
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m39
_journal_page_last  m41
_publ_section_title
;
Poly[[bis(1H-benzimidazole-\kN^3^)cadmium(II)]-\m-aqua-\m-
succinato-\k^2^O^1^:O^4^]
;
loop_
_publ_author_name
  'Liu, Bing-Xin'
  'Xu, Duan-Jun'
_chemical_formula_moiety  'C18 H18 Cd N4 O5'
_chemical_formula_sum  'C18 H18 Cd N4 O5'
_chemical_formula_iupac  '[Cd (C4 H4 O4) (C7 H6 N2)2 (H2 O)]'
_chemical_formula_weight  482.76
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.1406(11)
_cell_length_b  14.0664(12)
_cell_length_c  9.7823(10)
_cell_angle_alpha  90
_cell_angle_beta  97.415(19)
_cell_angle_gamma  90
_cell_volume  1793.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.788
_diffrn_ambient_temperature  295(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
  Cd 0.5000 0.0000 0.5000 0.02326(11) Uani d S 1 . . Cd
  O1 0.41795(10) 0.13344(9) 0.54720(13) 0.0325(3) Uani d . 1 . . O
  O2 0.36730(12) 0.17604(12) 0.32953(15) 0.0401(4) Uani d . 1 . . O
  O3 0.5000 0.04827(13) 0.2500 0.0260(4) Uani d S 1 . . O
  N1 0.75909(13) 0.18721(12) 0.66107(16) 0.0353(4) Uani d . 1 . . N
  H1 0.7829 0.2301 0.7192 0.042 Uiso calc R 1 . . H
  N3 0.64934(11) 0.08462(11) 0.55024(15) 0.0288(3) Uani d . 1 . . N
  C2 0.66391(16) 0.15018(16) 0.6472(2) 0.0323(4) Uani d . 1 . . C
  H2 0.6137 0.1688 0.7004 0.039 Uiso calc R 1 . . H
  C4 0.77069(17) 0.02604(18) 0.3868(3) 0.0382(4) Uani d . 1 . . C
  H4 0.7252 -0.0165 0.3385 0.046 Uiso calc R 1 . . H
  C5 0.86832(19) 0.0381(2) 0.3535(3) 0.0522(6) Uani d . 1 . . C
  H5 0.8889 0.0033 0.2811 0.063 Uiso calc R 1 . . H
  C6 0.93754(18) 0.1017(2) 0.4260(3) 0.0540(6) Uani d . 1 . . C
  H6 1.0032 0.1076 0.4011 0.065 Uiso calc R 1 . . H
  C7 0.91057(16) 0.15537(17) 0.5330(2) 0.0451(5) Uani d . 1 . . C
  H7 0.9565 0.1974 0.5815 0.054 Uiso calc R 1 . . H
  C8 0.81125(14) 0.14387(14) 0.56519(19) 0.0317(4) Uani d . 1 . . C
  C9 0.74218(13) 0.07969(13) 0.49521(19) 0.0281(4) Uani d . 1 . . C
  C10 0.37000(13) 0.18563(12) 0.45745(19) 0.0254(4) Uani d . 1 . . C
  C11 0.30641(13) 0.26530(13) 0.50791(19) 0.0272(4) Uani d . 1 . . C
  H3 0.4528 0.0907 0.2641 0.050 Uiso d . 1 . . H
  H11A 0.3154 0.3222 0.4585 0.050 Uiso d . 1 . . H
  H11B 0.3291 0.2805 0.5953 0.050 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
  Cd 0.01888(14) 0.02134(15) 0.02911(15) 0.00152(5) 0.00142(8) -0.00038(5)
  O1 0.0324(7) 0.0298(7) 0.0353(7) 0.0115(5) 0.0046(5) 0.0036(6)
  O2 0.0446(9) 0.0444(9) 0.0321(7) 0.0204(7) 0.0078(6) 0.0018(6)
  O3 0.0246(8) 0.0263(9) 0.0274(8) 0.000 0.0041(7) 0.000
  N1 0.0384(9) 0.0352(9) 0.0312(8) -0.0114(7) 0.0002(7) -0.0057(7)
  N3 0.0252(7) 0.0302(8) 0.0302(7) -0.0037(6) 0.0010(6) -0.0015(6)
  C2 0.0334(10) 0.0342(10) 0.0292(9) -0.0057(8) 0.0037(8) -0.0019(8)
  C4 0.0329(11) 0.0364(10) 0.0450(11) -0.0023(10) 0.0035(9) -0.0085(11)
  C5 0.0421(13) 0.0580(16) 0.0602(15) -0.0013(12) 0.0203(11) -0.0122(13)
  C6 0.0326(11) 0.0623(16) 0.0696(16) -0.0079(11) 0.0162(11) -0.0034(13)
  C7 0.0297(10) 0.0476(13) 0.0569(13) -0.0148(9) 0.0013(9) 0.0014(11)
  C8 0.0303(9) 0.0320(9) 0.0314(9) -0.0056(7) -0.0018(7) 0.0025(7)
  C9 0.0228(8) 0.0282(9) 0.0324(8) -0.0024(7) 0.0004(7) 0.0023(7)
  C10 0.0194(7) 0.0233(8) 0.0343(9) 0.0023(6) 0.0062(7) 0.0014(7)
  C11 0.0247(8) 0.0239(9) 0.0334(8) 0.0048(7) 0.0050(7) -0.0006(7)
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
  Cd O1 . 2.2421(13) y
  Cd N3 . 2.2936(15) y
  Cd O3 . 2.5381(5) y
  O1 C10 . 1.251(2) ?
  O2 C10 . 1.255(2) ?
  O3 H3 . 0.884 ?
  N1 C2 . 1.345(3) ?
  N1 C8 . 1.374(3) ?
  N1 H1 . 0.8600 ?
  N3 C2 . 1.319(3) ?
  N3 C9 . 1.397(2) ?
  C2 H2 . 0.9300 ?
  C4 C5 . 1.374(3) ?
  C4 C9 . 1.392(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.401(4) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.374(4) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.391(3) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.395(3) ?
  C10 C11 . 1.518(2) y
  C11 C11 7_556 1.532(3) y
  C11 H11A . 0.950 ?
  C11 H11B . 0.894 ?