#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200917.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_2200917
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m7
_journal_page_last  m9
_publ_section_title
;
Bis[2-hydroxy-3-(1H-imidazol-4-yl)propionato]nickel(II)
;
loop_
_publ_author_name
  'Odoko, Mamiko'
  'Adachi, Yukari'
  'Okabe, Nobuo'
_chemical_formula_moiety  'C12 H14 N4 Ni O6'
_chemical_formula_sum  'C12 H14 N4 Ni O6'
_chemical_formula_iupac  '[Ni (C6 H7 N2 O3)2]'
_chemical_formula_weight  368.96
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  1/2+x,1/2-y,-z
  1/2-x,1/2+y,-z
_cell_length_a  10.631(3)
_cell_length_b  13.283(3)
_cell_length_c  5.214(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  736.3(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.664
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  .5000  .5000  .24618(6)  .01720(10)
  Uani d S 1.00 . . Ni
  O1  .14670(10)
  .52990(10)
  -.0244(3)  .0304(4) Uani d . 1.00 . . O
  O2  .34800(10)
  .4851(2)  -.0009(3)  .0230(5) Uani d . 1.00 . . O
  O3  .3492(2)  .4831(2)  .4923(3)  .0224(5) Uani d . 1.00 . . O
  N1  .4786(2)  .81260(10)
  .1327(4)  .0352(5) Uani d . 1.00 . . N
  N3  .4655(2)  .65310(10)
  .2406(4)  .0241(3) Uani d . 1.00 . . N
  C2  .5369(2)  .7229(2)  .1337(5)  .0302(5) Uani d . 1.00 . . C
  C4  .3546(2)  .70100(10)
  .3110(4)  .0242(4) Uani d . 1.00 . . C
  C5  .3630(2)  .79980(10)
  .2441(6)  .0324(4) Uani d . 1.00 . . C
  C6  .2495(2)  .6477(2)  .4439(4)  .0271(4) Uani d . 1.00 . . C
  C7  .2436(2)  .5347(2)  .3873(4)  .0214(4) Uani d . 1.00 . . C
  C8  .2440(2)  .51530(10)
  .0974(4)  .0199(4) Uani d . 1.00 . . C
  H1  .5056  .8719  .0817  .0332 Uiso calc . 1.00 . . H
  H2  .6190  .7132  .0621  .0332 Uiso calc . 1.00 . . H
  H3  .2991  .8565  .2722  .0332 Uiso calc . 1.00 . . H
  H4  .2550  .6521  .6163  .0332 Uiso calc . 1.00 . . H
  H5  .1724  .6830  .3980  .0332 Uiso calc . 1.00 . . H
  H6  .1621  .5118  .4525  .0332 Uiso calc . 1.00 . . H
  H7  .3586  .4886  .6334  .0332 Uiso calc . 1.00 . . 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  .0180(2)  .0183(2)  .0154(2)  .00250(10)
  .0000  .0000
  O1  .0234(7)  .0363(8)  .0317(8)  .0064(6)  -.0050(7)  .0005(7)
  O2  .0204(6)  .0330(10)
  .0160(6)  .0053(8)  -.0010(6)  -.0007(7)
  O3  .0244(6)  .0270(10)
  .0155(6)  .0033(8)  .0013(6)  .0038(6)
  N1  .0370(10)
  .0201(8)  .0480(10)
  -.0048(7)  -.0001(10)  .0051(8)
  N3  .0244(7)  .0193(7)  .0287(8)  .0016(6)  .0015(8)  .0010(8)
  C2  .0270(9)  .0249(10)  .0390(10)
  -.0014(8)  .0010(10)  .0036(10)
  C4  .0273(9)  .0203(9)  .0250(10)
  .0022(8)  .0003(8)  -.0021(8)
  C5  .0350(10)
  .0203(8)  .0420(10)
  .0032(7)  .0010(10)
  -.0010(10)
  C6  .0295(9)  .0263(9)  .0260(10)
  .0071(9)  .0083(9)  -.0033(8)
  C7  .0196(8)  .0241(9)  .0204(9)  .0009(8)  .0041(8)  .0026(7)
  C8  .0238(9)  .0169(10)  .0191(8)  .0004(8)  .0004(8)  .0028(7)
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
  NI1 O2 . . 2.076(2) yes
  NI1 O3 . . 2.066(2) yes
  NI1 N3 . . 2.067(2) yes
  O1 C8 . . 1.229(3) yes
  O2 C8 . . 1.283(3) yes
  O3 C7 . . 1.425(3) yes
  O3 H7 . .  .746 no
  N1 C2 . . 1.343(3) yes
  N1 C5 . . 1.369(3) yes
  N1 H1 . .  .880 no
  N3 C2 . . 1.322(3) yes
  N3 C4 . . 1.388(3) yes
  C2 H2 . .  .957 no
  C4 C5 . . 1.361(3) yes
  C4 C6 . . 1.493(3) yes
  C5 H3 . . 1.025 no
  C6 C7 . . 1.531(3) yes
  C6 H4 . .  .903 no
  C6 H5 . .  .974 no
  C7 C8 . . 1.533(3) yes
  C7 H6 . .  .980 no