#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202311.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_2202311
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1189
_journal_page_last  m1191
_publ_section_title
;
trans-Diaquatetrakis(imidazole)nickel(II) dichloride
;
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Shiu, Kom-Bei'
  'Yen, Chia-Hung'
  'Liao, Fen-Ling'
  'Wang, Sue-Lein'
_chemical_formula_moiety  'C12 H20 N8 Ni O2 2+, 2Cl 1-'
_chemical_formula_sum  'C12 H20 Cl2 N8 Ni O2'
_chemical_formula_iupac  '[Ni (C3 H4 N2)4 (H2 O)2] Cl2'
_chemical_formula_weight  437.97
_symmetry_cell_setting  Monoclinic
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'
  '1/2-x, 1/2-y, -z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  12.4020(12)
_cell_length_b  10.9759(11)
_cell_length_c  14.2847(14)
_cell_angle_alpha  90.00
_cell_angle_beta  107.323(2)
_cell_angle_gamma  90.00
_cell_volume  1856.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.567
_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
  Ni1 0.2500 0.7500 0.0000 0.02385(9) Uani d S 1 . . Ni
  Cl1 0.09150(4) 0.34790(4) -0.07166(3) 0.04217(13) Uani d . 1 . . Cl
  O1 0.11950(10) 0.62207(10) -0.00434(9) 0.0373(3) Uani d . 1 . . O
  N1 0.25806(11) 0.79631(12) 0.14688(9) 0.0286(3) Uani d . 1 . . N
  N2 0.23508(14) 0.78228(15) 0.29349(11) 0.0426(4) Uani d . 1 . . N
  N3 0.37191(11) 0.61853(12) 0.05610(9) 0.0288(3) Uani d . 1 . . N
  N4 0.45838(13) 0.44308(13) 0.09409(11) 0.0407(4) Uani d . 1 . . N
  C1 0.32034(15) 0.88534(16) 0.20717(12) 0.0365(4) Uani d . 1 . . C
  C2 0.30663(16) 0.87751(17) 0.29753(12) 0.0425(4) Uani d . 1 . . C
  C3 0.20776(16) 0.73593(16) 0.20240(13) 0.0384(4) Uani d . 1 . . C
  C4 0.47786(15) 0.63682(16) 0.12175(13) 0.0381(4) Uani d . 1 . . C
  C5 0.53151(15) 0.52949(18) 0.14486(13) 0.0446(5) Uani d . 1 . . C
  C6 0.36447(15) 0.50011(16) 0.04152(13) 0.0368(4) Uani d . 1 . . C
  H1A 0.1152 0.5484 -0.0213 0.050 Uiso d . 1 . . H
  H1B 0.0568 0.6360 0.0090 0.050 Uiso d . 1 . . H
  H1C 0.3663 0.9390 0.1844 0.050 Uiso d . 1 . . H
  H2A 0.2082 0.7522 0.3394 0.050 Uiso d . 1 . . H
  H2B 0.3374 0.9243 0.3558 0.050 Uiso d . 1 . . H
  H3A 0.1544 0.6723 0.1810 0.050 Uiso d . 1 . . H
  H4A 0.4691 0.3600 0.0980 0.050 Uiso d . 1 . . H
  H4B 0.5013 0.7203 0.1446 0.050 Uiso d . 1 . . H
  H5A 0.5994 0.5079 0.1931 0.050 Uiso d . 1 . . H
  H6A 0.3006 0.4574 -0.0046 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
  Ni1 0.02701(15) 0.02001(14) 0.02788(15) 0.00003(11) 0.01330(11) -0.00110(11)
  Cl1 0.0441(3) 0.0316(2) 0.0606(3) -0.00807(19) 0.0306(2) -0.0128(2)
  O1 0.0367(6) 0.0265(6) 0.0578(7) -0.0064(5) 0.0282(5) -0.0092(6)
  N1 0.0333(7) 0.0258(7) 0.0298(7) 0.0019(6) 0.0141(6) -0.0009(6)
  N2 0.0547(10) 0.0481(9) 0.0319(8) 0.0031(8) 0.0232(7) 0.0063(7)
  N3 0.0318(7) 0.0237(7) 0.0334(7) 0.0015(5) 0.0135(6) -0.0016(6)
  N4 0.0460(9) 0.0246(8) 0.0564(9) 0.0097(7) 0.0227(7) 0.0054(7)
  C1 0.0409(10) 0.0363(9) 0.0343(9) -0.0051(8) 0.0145(7) -0.0011(8)
  C2 0.0528(11) 0.0453(11) 0.0279(9) 0.0007(9) 0.0098(8) -0.0052(8)
  C3 0.0452(10) 0.0373(10) 0.0377(9) -0.0052(8) 0.0198(8) -0.0008(7)
  C4 0.0382(9) 0.0342(10) 0.0390(9) 0.0016(8) 0.0071(7) -0.0046(8)
  C5 0.0412(10) 0.0462(12) 0.0431(10) 0.0123(9) 0.0072(8) 0.0027(9)
  C6 0.0347(9) 0.0279(9) 0.0503(10) -0.0015(7) 0.0163(8) -0.0052(8)
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 N3 7_565 2.0709(13) ?
  Ni1 N3 . 2.0709(13) yes
  Ni1 O1 . 2.1296(11) yes
  Ni1 O1 7_565 2.1296(11) ?
  Ni1 N1 . 2.1321(12) yes
  Ni1 N1 7_565 2.1321(12) ?
  O1 H1A . 0.8413 ?
  O1 H1B . 0.8675 ?
  N1 C3 . 1.324(2) ?
  N1 C1 . 1.377(2) ?
  N2 C3 . 1.343(2) ?
  N2 C2 . 1.361(2) ?
  N2 H2A . 0.8834 ?
  N3 C6 . 1.315(2) ?
  N3 C4 . 1.383(2) ?
  N4 C6 . 1.338(2) ?
  N4 C5 . 1.363(2) ?
  N4 H4A . 0.9208 ?
  C1 C2 . 1.354(2) ?
  C1 H1C . 0.9424 ?
  C2 H2B . 0.9556 ?
  C3 H3A . 0.9480 ?
  C4 C5 . 1.345(2) ?
  C4 H4B . 0.9870 ?
  C5 H5A . 0.9458 ?
  C6 H6A . 0.9851 ?
_cod_database_code 2202311