#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008092.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_2008092
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  39
_journal_page_last  41
_publ_section_title
;
[1,5-Bis(2-pyridylmethyl)-1,5-diazacyclooctane-N,N']chloronickel(II)
perchlorate
;
loop_
_publ_author_name
  'Bu, Xian-He '
  'Fang, Ya-Yin '
  'Shang, Zhi-Liang '
  'Zhang, Ruo-Hua '
  'Zhu, Hong-Ping '
  'Liu, Qiu-Tian'
_chemical_formula_moiety  'C18 H24 Cl Ni N4,Cl O4'
_chemical_formula_sum  'C18 H24 Cl2 Ni N4 O4'
_chemical_formula_iupac  '[NiCl(C18 H24 N4) ]Cl O4'
_chemical_formula_weight  490.03
_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  7.3502(13)
_cell_length_b  12.0783(15)
_cell_length_c  12.476(7)
_cell_angle_alpha  80.28(3)
_cell_angle_beta  79.53(3)
_cell_angle_gamma  72.713(13)
_cell_volume  1032.1(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.58
_refine_ls_R_factor_obs  0.0481
_refine_ls_wR_factor_obs  0.0609
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_type_symbol
  Ni 0.75032(6) 0.27494(4) 0.24898(4) 0.03430(10)
  Uani Ni
  Cl1 1.01170(10)
  0.28513(8) 0.32040(8) 0.0496(3) Uani Cl
  Cl2 0.4936(2) 0.18811(8) -0.18412(9) 0.0563(3) Uani Cl
  O1 0.6243(6) 0.2455(4) -0.1654(5) 0.122(2) Uani O
  O2 0.4548(8) 0.1186(5) -0.0881(4) 0.165(2) Uani O
  O3 0.5757(7) 0.1169(4) -0.2673(4) 0.117(2) Uani O
  O4 0.3246(7) 0.2667(6) -0.2129(5) 0.155(2) Uani O
  N1 0.5213(4) 0.3796(3) 0.3472(3) 0.0484(9) Uani N
  N2 0.6720(5) 0.1454(3) 0.3646(3) 0.0500(9) Uani N
  N3 0.8652(4) 0.1452(3) 0.1448(3) 0.0458(9) Uani N
  N4 0.7803(4) 0.3815(3) 0.1017(3) 0.0448(9) Uani N
  C1 0.4192(7) 0.4909(4) 0.3266(4) 0.0670(10)
  Uani C
  C2 0.2773(7) 0.5463(5) 0.4045(5) 0.098(2) Uani C
  C3 0.2347(7) 0.4871(6) 0.5041(5) 0.113(2) Uani C
  C4 0.3345(8) 0.3731(6) 0.5242(4) 0.094(2) Uani C
  C5 0.4789(6) 0.3212(4) 0.4450(3) 0.0620(10)
  Uani C
  C6 0.5992(7) 0.1988(5) 0.4665(4) 0.073(2) Uani C
  C7 0.8333(7) 0.0382(5) 0.3863(5) 0.078(2) Uani C
  C8 0.9188(7) -0.0285(4) 0.2881(5) 0.078(2) Uani C
  C9 1.0049(6) 0.0393(4) 0.1914(5) 0.0670(10)
  Uani C
  C10 0.9662(6) 0.1959(4) 0.0447(4) 0.0650(10)
  Uani C
  C11 0.8729(5) 0.3229(4) 0.0172(3) 0.0520(10)
  Uani C
  C12 0.8943(7) 0.3806(5) -0.0894(4) 0.0750(10)
  Uani C
  C13 0.8254(7) 0.4997(5) -0.1059(4) 0.0850(10)
  Uani C
  C14 0.7379(7) 0.5586(4) -0.0194(4) 0.078(2) Uani C
  C15 0.7194(7) 0.4984(4) 0.0822(4) 0.0620(10)
  Uani C
  C16 0.6926(6) 0.1193(3) 0.1192(4) 0.0530(10)
  Uani C
  C17 0.5140(5) 0.1603(3) 0.2003(3) 0.0480(10)
  Uani C
  C18 0.5154(6) 0.1190(4) 0.3208(4) 0.0550(10)
  Uani C
  H11 0.44524 0.53169 0.25692 0.0887 Uiso H
  H21 0.21064 0.62678 0.38548 0.12992 Uiso H
  H31 0.13824 0.52557 0.55743 0.15267 Uiso H
  H41 0.30536 0.33012 0.59343 0.12701 Uiso H
  H61 0.70509 0.19648 0.5009 0.09299 Uiso H
  H62 0.52235 0.15351 0.51384 0.09299 Uiso H
  H71 0.78726 -0.01276 0.44444 0.0994 Uiso H
  H72 0.93284 0.06136 0.4086 0.0994 Uiso H
  H81 0.82046 -0.05173 0.26634 0.10115 Uiso H
  H82 1.0175 -0.09572 0.30992 0.10115 Uiso H
  H91 1.10428 0.06312 0.21235 0.08566 Uiso H
  H92 1.05951 -0.0104 0.13498 0.08566 Uiso H
  H101 0.96483 0.15566 -0.01483 0.08213 Uiso H
  H102 1.09569 0.18433 0.05494 0.08213 Uiso H
  H121 0.95375 0.33699 -0.14977 0.09855 Uiso H
  H131 0.8407 0.53932 -0.17828 0.11179 Uiso H
  H141 0.68874 0.64128 -0.02947 0.10435 Uiso H
  H151 0.66092 0.54053 0.14305 0.08022 Uiso H
  H161 0.71892 0.03712 0.11926 0.06824 Uiso H
  H162 0.66728 0.15724 0.04757 0.06824 Uiso H
  H171 0.41397 0.13761 0.17925 0.0607 Uiso H
  H172 0.48395 0.243 0.19277 0.0607 Uiso H
  H181 0.3953 0.15634 0.35944 0.07157 Uiso H
  H182 0.53376 0.03677 0.33187 0.07157 Uiso 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
_atom_site_aniso_type_symbol
  Ni .0342(2) .0322(2) .0381(2) -.00960(10)
  -.0059(2) -.0066(2) Ni
  Cl1 .0356(4) .0562(4) .0642(5) -.0144(3) -.0125(3) -.0176(4) Cl
  Cl2 .0614(5) .0409(4) .0709(6) -.0147(4) -.0166(4) -.0095(4) Cl
  O1 .126(2) .087(2) .184(4) -.0630(10)
  -.046(2) -.014(2) O
  O2 .241(4) .222(4) .089(3) -.172(2) -.048(3) .046(3) O
  O3 .116(3) .131(3) .101(2) -.001(3) -.026(2) -.060(2) O
  O4 .094(3) .162(5) .185(5) .038(3) -.064(3) -.046(4) O
  N1 .0390(10)
  .059(2) .051(2) -.0120(10)
  -.0040(10)
  -.0220(10)
  N
  N2 .051(2) .051(2) .049(2) -.0190(10)
  -.0190(10)
  .0110(10)
  N
  N3 .0380(10)
  .0380(10)
  .065(2) -.0100(10)
  -.0040(10)
  -.0190(10)
  N
  N4 .0520(10)
  .0460(10)
  .0420(10)
  -.0230(10)
  -.0060(10)
  -.0040(10)
  N
  C1 .050(2) .060(2) .093(3) -.005(2) -.006(2) -.035(2) C
  C2 .049(2) .096(3) .161(4) .001(2) -.014(3) -.085(2) C
  C3 .049(2) .186(4) .129(3) -.031(2) .012(2) -.118(2) C
  C4 .070(3) .173(4) .059(2) -.052(2) .012(2) -.057(2) C
  C5 .050(2) .101(3) .045(2) -.029(2) .000(2) -.027(2) C
  C6 .080(3) .102(3) .040(2) -.038(2) -.011(2) .010(2) C
  C7 .069(2) .067(3) .098(3) -.023(2) -.045(2) .034(2) C
  C8 .065(2) .041(2) .130(4) -.003(2) -.045(2) .001(3) C
  C9 .044(2) .045(2) .111(3) -.003(2) -.014(2) -.023(2) C
  C10 .055(2) .076(2) .068(2) -.025(2) .015(2) -.037(2) C
  C11 .050(2) .070(2) .047(2) -.0360(10)
  .002(2) -.012(2) C
  C12 .077(2) .126(3) .044(2) -.063(2) .000(2) -.014(2) C
  C13 .098(2) .117(3) .065(3) -.078(2) -.035(2) .034(2) C
  C14 .094(3) .071(2) .083(3) -.046(2) -.044(2) .028(2) C
  C15 .077(3) .046(2) .066(3) -.024(2) -.015(2) .005(2) C
  C16 .053(2) .044(2) .069(2) -.0160(10)
  -.015(2) -.019(2) C
  C17 .043(2) .044(2) .064(2) -.0200(10)
  -.0180(10)
  -.003(2) C
  C18 .048(2) .051(2) .069(2) -.0230(10)
  -.016(2) .012(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni Cl1 . . 2.3020(10)
  yes
  Ni N1 . . 2.108(3) yes
  Ni N2 . . 2.081(3) yes
  Ni N3 . . 2.088(3) yes
  Ni N4 . . 2.074(3) yes
  Cl2 O1 . . 1.411(6) no
  Cl2 O2 . . 1.379(5) no
  Cl2 O3 . . 1.395(5) no
  Cl2 O4 . . 1.385(5) no
  N1 C1 . . 1.338(5) yes
  N1 C5 . . 1.335(5) yes
  N2 C6 . . 1.464(7) yes
  N2 C7 . . 1.498(5) yes
  N2 C18 . . 1.493(6) yes
  N3 C9 . . 1.487(5) yes
  N3 C10 . . 1.470(5) yes
  N3 C16 . . 1.492(7) yes
  N4 C11 . . 1.334(6) yes
  N4 C15 . . 1.343(5) yes
  C1 C2 . . 1.384(7) no
  C2 C3 . . 1.358(8) no
  C3 C4 . . 1.359(8) no
  C4 C5 . . 1.390(6) no
  C5 C6 . . 1.488(7) no
  C7 C8 . . 1.516(8) no
  C8 C9 . . 1.491(7) no
  C10 C11 . . 1.492(6) no
  C11 C12 . . 1.399(6) no
  C12 C13 . . 1.368(8) no
  C13 C14 . . 1.349(7) no
  C14 C15 . . 1.356(7) no
  C16 C17 . . 1.514(5) no
  C17 C18 . . 1.502(6) no