#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008123.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_2008123
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  180
_journal_page_last  182
_publ_section_title
;
catena-Poly[[[bis(1,3-diaminopropane-N,N')nickel(II)]-\m-(4,4'-bipyridine-N:N')]
diperchlorate]
;
loop_
_publ_author_name
  'Tong, Ye-Xiang'
  'Tong, Ming-Liang'
  'Yu, Xiao-Lan'
  'Chen, Xiao-Ming'
_chemical_formula_moiety  'Ni, 2C3 H10 N2 , C10 H8 N2 , 2Cl O4'
_chemical_formula_sum  'C16 H28 Cl2 N6 Ni O8'
_chemical_formula_structural
  '[Ni(C~3~H~10~N~2~)~2~(C~10~H~8~N~2~)](ClO~4~)~2~) '
_chemical_formula_iupac  '[Ni (C3 H10 N2)2 (C10 H8 N2)] (Cl O4)2'
_chemical_formula_weight  562.05
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  14.348(6)
_cell_length_b  11.493(6)
_cell_length_c  13.936(6)
_cell_angle_alpha  90.00
_cell_angle_beta  95.43(4)
_cell_angle_gamma  90.00
_cell_volume  2287.8(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.632
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.035
_refine_ls_wR_factor_obs  0.084
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1 0 0.22794(3) 0.25 0.02252(12) Uani d S 1 . Ni
  N1 0 0.4198(2) 0.25 0.0277(5) Uani d S 1 . N
  N2 0 1.0395(2) 0.25 0.0292(6) Uani d S 1 . N
  C1 0.0709(2) 0.4813(2) 0.2948(2) 0.0292(5) Uani d . 1 . C
  H1 0.1216(2) 0.4388(2) 0.3254(2) 0.080 Uiso d R 1 . H
  C2 0.0735(2) 0.6016(2) 0.2968(2) 0.0298(5) Uani d . 1 . C
  H2 0.1230(2) 0.6368(2) 0.3337(2) 0.080 Uiso d R 1 . H
  C3 0 0.6650(2) 0.25 0.0256(6) Uani d S 1 . C
  C4 0 0.7944(2) 0.25 0.0267(6) Uani d S 1 . C
  C5 -0.0828(2) 0.8575(2) 0.2369(2) 0.0313(5) Uani d . 1 . C
  H5 -0.1415(2) 0.8175(2) 0.2332(2) 0.080 Uiso d R 1 . H
  C6 -0.0794(2) 0.9782(2) 0.2358(2) 0.0321(5) Uani d . 1 . C
  H6 -0.1353(2) 1.0211(2) 0.2285(2) 0.080 Uiso d R 1 . H
  N3 0.13429(14) 0.2369(2) 0.19467(14) 0.0319(4) Uani d . 1 . N
  H3B 0.14477(14) 0.3157(2) 0.18393(14) 0.080 Uiso d R 1 . H
  H3A 0.17777(14) 0.2120(2) 0.24213(14) 0.080 Uiso d R 1 . H
  N4 -0.06264(14) 0.2286(2) 0.10513(13) 0.0317(4) Uani d . 1 . N
  H4A -0.12602(14) 0.2135(2) 0.10162(13) 0.080 Uiso d R 1 . H
  H4B -0.06062(14) 0.3058(2) 0.08172(13) 0.080 Uiso d R 1 . H
  C7 0.1539(2) 0.1753(2) 0.1048(2) 0.0422(6) Uani d . 1 . C
  H7A 0.1431(2) 0.0905(2) 0.1173(2) 0.080 Uiso d R 1 . H
  H7B 0.2211(2) 0.1945(2) 0.0811(2) 0.080 Uiso d R 1 . H
  C8 0.0814(2) 0.2036(3) 0.0214(2) 0.0487(7) Uani d . 1 . C
  H8A 0.1046(2) 0.1629(3) -0.0367(2) 0.080 Uiso d R 1 . H
  H8B 0.0848(2) 0.2866(3) 0.0068(2) 0.080 Uiso d R 1 . H
  C9 -0.0168(2) 0.1595(2) 0.0323(2) 0.0432(6) Uani d . 1 . C
  H9B -0.0159(2) 0.0745(2) 0.0557(2) 0.080 Uiso d R 1 . H
  H9A -0.0510(2) 0.1649(2) -0.0257(2) 0.080 Uiso d R 1 . H
  Cl1 0.30158(4) -0.05766(5) -0.06716(4) 0.0389(2) Uani d . 1 . Cl
  O1 0.2729(2) -0.1459(2) -0.1360(2) 0.0670(6) Uani d . 1 . O
  O2 0.40058(15) -0.0623(2) -0.0436(2) 0.0651(6) Uani d . 1 . O
  O3 0.2552(2) -0.0769(3) 0.0175(2) 0.0799(8) Uani d . 1 . O
  O4 0.2762(2) 0.0530(2) -0.1075(2) 0.0861(9) Uani d . 1 . O
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
  Ni1 0.0285(2) 0.0146(2) 0.0239(2) 0.000 -0.00030(14) 0.000
  N1 0.0369(14) 0.0148(11) 0.0310(13) 0.000 0.0007(11) 0.000
  N2 0.0366(15) 0.0164(12) 0.0333(14) 0.000 -0.0036(11) 0.000
  C1 0.0339(12) 0.0195(10) 0.0330(11) 0.0013(8) -0.0035(9) 0.0011(8)
  C2 0.0351(12) 0.0205(10) 0.0325(11) -0.0018(9) -0.0041(9) -0.0009(8)
  C3 0.033(2) 0.0162(13) 0.0271(14) 0.000 0.0020(12) 0.000
  C4 0.037(2) 0.0164(13) 0.0263(14) 0.000 0.0006(12) 0.000
  C5 0.0334(12) 0.0197(10) 0.0399(12) -0.0009(9) -0.0006(9) -0.0016(9)
  C6 0.0340(12) 0.0193(10) 0.0420(13) 0.0034(9) -0.0027(9) -0.0029(9)
  N3 0.0351(10) 0.0282(9) 0.0325(9) -0.0005(8) 0.0045(8) 0.0030(8)
  N4 0.0390(10) 0.0271(9) 0.0281(9) 0.0015(8) -0.0015(8) -0.0024(8)
  C7 0.0446(15) 0.0442(15) 0.0394(13) 0.0084(12) 0.0124(11) -0.0016(11)
  C8 0.058(2) 0.060(2) 0.0287(12) 0.0039(14) 0.0120(11) -0.0012(12)
  C9 0.055(2) 0.0442(15) 0.0299(12) 0.0016(12) 0.0011(11) -0.0117(10)
  Cl1 0.0369(3) 0.0360(3) 0.0426(3) -0.0057(2) -0.0029(2) 0.0068(2)
  O1 0.0636(14) 0.0684(15) 0.0671(14) -0.0166(12) -0.0039(11) -0.0204(12)
  O2 0.0373(11) 0.084(2) 0.0706(15) -0.0057(10) -0.0142(10) 0.0118(12)
  O3 0.084(2) 0.096(2) 0.064(2) -0.0129(15) 0.0298(14) 0.0001(14)
  O4 0.074(2) 0.0484(13) 0.130(3) -0.0074(12) -0.024(2) 0.0387(15)
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
  Ni1 N4 . 2.131(2) yes
  Ni1 N4 2 2.131(2) ?
  Ni1 N3 . 2.145(2) yes
  Ni1 N3 2 2.145(2) ?
  Ni1 N2 1_545 2.165(3) yes
  Ni1 N1 . 2.205(3) yes
  N1 C1 2 1.343(2) ?
  N1 C1 . 1.343(3) ?
  N2 C6 . 1.338(3) ?
  N2 C6 2 1.338(3) ?
  N2 Ni1 1_565 2.165(3) ?
  C1 C2 . 1.383(3) ?
  C2 C3 . 1.392(3) ?
  C3 C2 2 1.392(3) ?
  C3 C4 . 1.487(4) ?
  C4 C5 . 1.390(3) ?
  C4 C5 2 1.390(3) ?
  C5 C6 . 1.388(3) ?
  N3 C7 . 1.488(3) ?
  N4 C9 . 1.490(3) ?
  C7 C8 . 1.520(4) ?
  C8 C9 . 1.518(4) ?
  Cl1 O4 . 1.423(2) ?
  Cl1 O3 . 1.426(2) ?
  Cl1 O2 . 1.428(2) ?
  Cl1 O1 . 1.430(2) ?