#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008338.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_2008338
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  543
_journal_page_last  545
_publ_section_title
;
trans-Diaqua(C-meso-1,5,8,12-tetramethyl-1,4,8,11-
tetraazacyclotetradecane-\k^4^N)nickel(II) dichloride
;
_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
  'Panneerselvam, Kaliyamoorthy'
  'Lu, Tian-Huey'
  'Chi, Ta-Yung'
  'Liao, Fen-Ling'
  'Chung, Chung-Sun'
_chemical_formula_moiety  '[Ni(C~14~H~32~N~4~)(H~2~O)~2~]Cl2'
_chemical_formula_sum  'C14 H36 Cl2 N4 Ni O2'
_chemical_formula_weight  422.08
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '1/2-x, 1/2+y, 1/2-z'
  '-x, -y, -z'
  '1/2+x, 1/2-y, 1/2+z'
_cell_length_a  8.984(3)
_cell_length_b  11.912(4)
_cell_length_c  9.548(3)
_cell_angle_alpha  90.00
_cell_angle_beta  108.34(3)
_cell_angle_gamma  90.00
_cell_volume  969.9(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.445
_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
  Ni1 0.0000 0.0000 0.0000 0.0237(3) Uani d S 1 . . Ni
  Cl1 -0.05824(13) 0.25561(9) -0.33531(12) 0.0392(3) Uani d . 1 . . Cl
  OW1 0.0825(3) 0.1746(3) -0.0074(3) 0.0379(7) Uani d . 1 . . O
  H1OW 0.0709 0.2017 -0.1031 0.050 Uiso d . 1 . . H
  H2OW 0.1976 0.1842 0.0400 0.050 Uiso d . 1 . . H
  N1 0.1801(3) -0.0644(2) -0.0758(3) 0.0221(6) Uani d . 1 . . N
  N2 0.1538(3) -0.0214(3) 0.2110(3) 0.0218(6) Uani d . 1 . . N
  H1 0.1195 -0.0828 0.2486 0.050 Uiso calc R 1 . . H
  C1 0.2786(4) -0.1247(3) 0.0569(4) 0.0293(8) Uani d . 1 . . C
  H1A 0.3785 -0.1437 0.0440 0.050 Uiso calc R 1 . . H
  H1B 0.2271 -0.1940 0.0686 0.050 Uiso calc R 1 . . H
  C2 0.3065(4) -0.0533(3) 0.1939(4) 0.0293(8) Uani d . 1 . . C
  H2A 0.3679 -0.0951 0.2799 0.050 Uiso calc R 1 . . H
  H2B 0.3646 0.0136 0.1857 0.050 Uiso calc R 1 . . H
  C3 0.1641(4) 0.0712(3) 0.3187(4) 0.0259(8) Uani d . 1 . . C
  H3 0.1996 0.1391 0.2807 0.050 Uiso calc R 1 . . H
  C4 0.0041(4) 0.0945(3) 0.3334(4) 0.0295(8) Uani d . 1 . . C
  H4A 0.0175 0.1452 0.4159 0.050 Uiso calc R 1 . . H
  H4B -0.0372 0.0246 0.3578 0.050 Uiso calc R 1 . . H
  C5 -0.1178(4) 0.1447(3) 0.1994(4) 0.0278(8) Uani d . 1 . . C
  H5A -0.2045 0.1730 0.2292 0.050 Uiso calc R 1 . . H
  H5B -0.0714 0.2079 0.1643 0.050 Uiso calc R 1 . . H
  C6 0.2785(5) 0.0188(3) -0.1208(5) 0.0305(9) Uani d . 1 . . C
  H6A 0.2128 0.0673 -0.1950 0.050 Uiso calc R 1 . . H
  H6B 0.3507 -0.0196 -0.1599 0.050 Uiso calc R 1 . . H
  H6C 0.3358 0.0626 -0.0367 0.050 Uiso calc R 1 . . H
  C7 0.2807(5) 0.0450(4) 0.4695(4) 0.0409(10) Uani d . 1 . . C
  H7A 0.2711 0.1000 0.5396 0.050 Uiso calc R 1 . . H
  H7B 0.3853 0.0467 0.4633 0.050 Uiso calc R 1 . . H
  H7C 0.2593 -0.0282 0.5005 0.050 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
  Ni1 0.0222(4) 0.0251(4) 0.0238(4) 0.0029(2) 0.0073(3) 0.0002(3)
  Cl1 0.0434(6) 0.0364(6) 0.0412(6) 0.0071(4) 0.0180(5) 0.0133(4)
  OW1 0.0337(15) 0.0466(17) 0.0339(15) 0.0021(13) 0.0116(12) 0.0059(13)
  N1 0.0200(14) 0.0230(15) 0.0232(15) 0.0008(12) 0.0066(12) -0.0012(12)
  N2 0.0192(15) 0.0246(15) 0.0198(15) -0.0006(12) 0.0037(12) 0.0010(12)
  C1 0.0245(18) 0.029(2) 0.034(2) 0.0082(15) 0.0079(16) 0.0020(16)
  C2 0.0194(17) 0.039(2) 0.028(2) 0.0040(16) 0.0054(15) 0.0013(17)
  C3 0.0268(19) 0.0292(19) 0.0196(18) -0.0067(15) 0.0044(15) -0.0031(15)
  C4 0.0287(19) 0.036(2) 0.0253(19) -0.0037(16) 0.0107(16) -0.0065(16)
  C5 0.030(2) 0.0253(19) 0.0303(19) -0.0003(15) 0.0118(16) -0.0093(16)
  C6 0.026(2) 0.036(2) 0.034(2) -0.0077(16) 0.0144(17) -0.0030(17)
  C7 0.038(2) 0.056(3) 0.022(2) -0.001(2) 0.0000(18) -0.0057(19)
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 N2 . 2.069(3) yes
  Ni1 N1 . 2.113(3) yes
  Ni1 OW1 . 2.216(3) yes
  OW1 H1OW . 0.943 no
  OW1 H2OW . 0.997 no
  N1 C6 . 1.479(5) yes
  N1 C1 . 1.483(5) yes
  N1 C5 3 1.485(5) yes
  N2 C2 . 1.481(5) yes
  N2 C3 . 1.491(5) yes
  N2 H1 . 0.910 no
  C1 C2 . 1.513(5) yes
  C1 H1A . 0.970 no
  C1 H1B . 0.970 no
  C2 H2A . 0.970 no
  C2 H2B . 0.970 no
  C3 C4 . 1.513(5) yes
  C3 C7 . 1.523(5) yes
  C3 H3 . 0.980 no
  C4 C5 . 1.521(6) yes
  C4 H4A . 0.970 no
  C4 H4B . 0.970 no
  C5 H5A . 0.970 no
  C5 H5B . 0.970 no
  C6 H6A . 0.960 no
  C6 H6B . 0.960 no
  C6 H6C . 0.960 no
  C7 H7A . 0.960 no
  C7 H7B . 0.960 no
  C7 H7C . 0.960 no