#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202300.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_2202300
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m797
_journal_page_last  m799
_publ_section_title
;
1,4-Diazoniabicyclo[2.2.2]octane triaquatrichloronickelate(II)
chloride monohydrate
;
loop_
_publ_author_name
  'Bremner, Colin A.'
  'Harrison, William T. A.'
_chemical_formula_moiety  'C6 H14 N2 2+, Cl3 H6 Ni O3 1-, H2 O, Cl 1-'
_chemical_formula_sum  'C6 H22 Cl4 N2 Ni O4'
_chemical_formula_iupac  '(C6 H14 N2) [Ni Cl3 (H2 O)3] Cl, H2 O'
_chemical_formula_weight  386.77
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.70190(10)
_cell_length_b  11.9573(2)
_cell_length_c  18.0923(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1449.86(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.772
_diffrn_ambient_temperature  120(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 0.68573(4) 0.16979(2) 0.255292(16) 0.00813(9) Uani d . 1 . . Ni
  Cl1 0.69310(9) 0.19536(5) 0.38754(3) 0.01208(12) Uani d . 1 . . Cl
  Cl2 0.71416(9) 0.14849(5) 0.12281(3) 0.01140(13) Uani d . 1 . . Cl
  Cl3 0.37583(8) 0.06130(5) 0.26128(3) 0.01241(13) Uani d . 1 . . Cl
  Cl4 0.20610(9) 0.35228(5) 0.12028(3) 0.01266(13) Uani d . 1 . . Cl
  O1 0.5091(2) 0.30839(14) 0.24509(9) 0.0106(3) Uani d . 1 . . O
  H3 0.5508 0.3767 0.2441 0.013 Uiso d R 1 . . H
  H4 0.4154 0.3219 0.2073 0.013 Uiso d R 1 . . H
  O2 0.9300(3) 0.27199(15) 0.25002(10) 0.0151(4) Uani d . 1 . . O
  H5 0.9889 0.3000 0.2147 0.018 Uiso d R 1 . . H
  H6 1.0020 0.2924 0.2777 0.018 Uiso d R 1 . . H
  O3 0.8736(3) 0.03279(14) 0.26334(9) 0.0127(4) Uani d . 1 . . O
  H7 0.8345 -0.0165 0.3020 0.015 Uiso d R 1 . . H
  H8 1.0022 0.0558 0.2596 0.015 Uiso d R 1 . . H
  O4 0.7891(3) -0.14541(15) 0.14797(9) 0.0158(4) Uani d . 1 . . O
  H9 0.7936 -0.0702 0.1739 0.019 Uiso d R 1 . . H
  H10 0.6946 -0.1759 0.1742 0.019 Uiso d R 1 . . H
  N1 0.3542(3) 0.03774(18) 0.04940(11) 0.0125(4) Uani d . 1 . . N
  H1 0.4358 0.0657 0.0867 0.015 Uiso calc R 1 . . H
  N2 0.1371(3) -0.03752(17) -0.05157(10) 0.0104(4) Uani d . 1 . . N
  H2 0.0554 -0.0653 -0.0888 0.013 Uiso calc R 1 . . H
  C1 0.2988(4) 0.13090(19) -0.00241(13) 0.0132(4) Uani d . 1 . . C
  H11 0.4194 0.1736 -0.0167 0.016 Uiso calc R 1 . . H
  H12 0.2043 0.1827 0.0220 0.016 Uiso calc R 1 . . H
  C2 0.4651(4) -0.0518(2) 0.00744(14) 0.0139(5) Uani d . 1 . . C
  H21 0.5248 -0.1060 0.0424 0.017 Uiso calc R 1 . . H
  H22 0.5738 -0.0178 -0.0220 0.017 Uiso calc R 1 . . H
  C3 0.1691(4) -0.0099(2) 0.08298(13) 0.0155(5) Uani d . 1 . . C
  H31 0.1094 0.0443 0.1179 0.019 Uiso calc R 1 . . H
  H32 0.2008 -0.0794 0.1104 0.019 Uiso calc R 1 . . H
  C4 0.2018(4) 0.0790(2) -0.07099(13) 0.0123(5) Uani d . 1 . . C
  H41 0.0852 0.1241 -0.0865 0.015 Uiso calc R 1 . . H
  H42 0.2985 0.0770 -0.1123 0.015 Uiso calc R 1 . . H
  C5 0.3169(4) -0.1113(2) -0.04365(13) 0.0139(5) Uani d . 1 . . C
  H51 0.3784 -0.1247 -0.0926 0.017 Uiso calc R 1 . . H
  H52 0.2780 -0.1843 -0.0223 0.017 Uiso calc R 1 . . H
  C6 0.0230(4) -0.0351(2) 0.02005(13) 0.0157(5) Uani d . 1 . . C
  H61 -0.0424 -0.1082 0.0285 0.019 Uiso calc R 1 . . H
  H62 -0.0815 0.0233 0.0180 0.019 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 0.00727(15) 0.00854(15) 0.00858(14) -0.00022(10) 0.00030(12) 0.00027(11)
  Cl1 0.0137(3) 0.0143(3) 0.0082(2) -0.0029(2) 0.0006(2) 0.0003(2)
  Cl2 0.0111(3) 0.0149(3) 0.0083(2) -0.0014(2) -0.0002(2) -0.00116(19)
  Cl3 0.0097(3) 0.0113(3) 0.0162(3) -0.0018(2) 0.0002(2) 0.0008(2)
  Cl4 0.0112(3) 0.0166(3) 0.0102(2) 0.0004(2) 0.0000(2) -0.0017(2)
  O1 0.0096(7) 0.0098(7) 0.0126(8) -0.0011(6) -0.0006(7) 0.0006(6)
  O2 0.0136(8) 0.0221(9) 0.0097(7) -0.0091(7) 0.0012(8) 0.0005(7)
  O3 0.0092(7) 0.0150(9) 0.0141(8) 0.0026(6) 0.0022(7) 0.0035(7)
  O4 0.0143(9) 0.0201(9) 0.0131(8) -0.0013(8) 0.0027(8) 0.0009(7)
  N1 0.0114(10) 0.0143(10) 0.0118(9) -0.0004(8) -0.0059(8) -0.0016(8)
  N2 0.0099(10) 0.0144(10) 0.0071(8) -0.0029(8) 0.0001(8) -0.0026(7)
  C1 0.0135(11) 0.0102(10) 0.0160(11) 0.0000(9) -0.0009(11) 0.0001(9)
  C2 0.0123(11) 0.0154(11) 0.0141(11) 0.0039(10) 0.0009(10) 0.0002(10)
  C3 0.0140(13) 0.0214(13) 0.0112(10) -0.0039(11) 0.0005(10) -0.0011(10)
  C4 0.0115(11) 0.0130(11) 0.0124(10) 0.0015(10) -0.0019(10) 0.0032(9)
  C5 0.0143(11) 0.0139(11) 0.0136(10) 0.0025(10) -0.0024(11) -0.0030(9)
  C6 0.0115(12) 0.0258(14) 0.0097(11) -0.0051(10) 0.0044(10) -0.0045(9)
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 O1 . 2.0451(17) yes
  Ni1 O2 . 2.0453(17) yes
  Ni1 O3 . 2.0713(16) yes
  Ni1 Cl1 . 2.4127(6) yes
  Ni1 Cl2 . 2.4178(6) yes
  Ni1 Cl3 . 2.4512(6) yes
  O1 H3 . 0.8631 ?
  O1 H4 . 0.9427 ?
  O2 H5 . 0.8217 ?
  O2 H6 . 0.7372 ?
  O3 H7 . 0.9516 ?
  O3 H8 . 0.9074 ?
  O4 H9 . 1.0153 ?
  O4 H10 . 0.8714 ?
  N1 C3 . 1.495(3) ?
  N1 C1 . 1.503(3) ?
  N1 C2 . 1.508(3) ?
  N1 H1 . 0.9300 ?
  N2 C5 . 1.500(3) ?
  N2 C4 . 1.501(3) ?
  N2 C6 . 1.505(3) ?
  N2 H2 . 0.9300 ?
  C1 C4 . 1.532(3) ?
  C1 H11 . 0.9900 ?
  C1 H12 . 0.9900 ?
  C2 C5 . 1.533(3) ?
  C2 H21 . 0.9900 ?
  C2 H22 . 0.9900 ?
  C3 C6 . 1.531(3) ?
  C3 H31 . 0.9900 ?
  C3 H32 . 0.9900 ?
  C4 H41 . 0.9900 ?
  C4 H42 . 0.9900 ?
  C5 H51 . 0.9900 ?
  C5 H52 . 0.9900 ?
  C6 H61 . 0.9900 ?
  C6 H62 . 0.9900 ?
_cod_database_code 2202300