#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008238.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_2008238
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  302
_journal_page_last  304
_publ_section_title
;
Bis[2-hydroxy-3-(1H-imidazol-4-yl)propionato]cobalt(II)
;
loop_
_publ_author_name
  'Okabe, Nobuo '
  'Adachi, Yukari'
_chemical_formula_moiety  '(C6H7N2O3)~2~Co'
_chemical_formula_sum  'C12 H14 Co N4 O6'
_chemical_formula_iupac  '[Co(C6 H7 N2 O3)2]'
_chemical_formula_weight  369.2
_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  10.735(2)
_cell_length_b  13.310(2)
_cell_length_c  5.2050(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  743.7(2)
_cell_formula_units_z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.649
_refine_ls_R_factor_obs  0.032
_refine_ls_wR_factor_obs  0.048
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Co1 0 1/2 0.24429(7)
  O1 -0.3545(2) 0.4676(1) 0.5095(4)
  O2 -0.1566(2) 0.5156(2) 0.4873(4)
  O3 -0.1520(2) 0.5129(3) -0.0075(3)
  N1 -0.0232(2) 0.1864(2) 0.3743(5)
  N3 -0.0353(2) 0.3446(1) 0.2558(4)
  C2 0.0346(2) 0.2758(2) 0.3679(6)
  C4 -0.1453(2) 0.2964(2) 0.1871(5)
  C5 -0.1371(2) 0.1987(2) 0.2619(6)
  C6 -0.2494(2) 0.3483(2) 0.0480(5)
  C7 -0.2568(2) 0.4612(2) 0.1007(5)
  C8 -0.2584(2) 0.4831(2) 0.3898(4)
  H1 0.0090 0.1259 0.4439
  H2 0.1154 0.2880 0.4356
  H3 -0.1990 0.1483 0.2390
  H4 -0.2377 0.3387 -0.1309
  H5 -0.3257 0.3185 0.0998
  H6 -0.3310 0.4871 0.0262
  H7 -0.1452 0.5083 -0.1780
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
  Co1 0.0181(3) 0.0177(3) 0.0177(3) -0.00300(10)
  0 0
  O1 0.0235(8) 0.0370(10)
  0.0360(10)
  -0.0082(8) 0.0066(8) 0.0007(9)
  O2 0.0207(7) 0.037(2) 0.0189(7) -0.0070(10)
  0.0006(7) -0.0025(9)
  O3 0.0266(8) 0.028(2) 0.0168(6) -0.0060(10)
  -0.0030(7) 0.0044(8)
  N1 0.0380(10)
  0.0220(10)
  0.0510(10)
  0.0040(10)
  0.0000(10)
  0.0070(10)
  N3 0.0248(9) 0.0200(10)
  0.0360(10)
  -0.0013(8) -0.0034(9) 0.0017(9)
  C2 0.0280(10)
  0.0250(10)
  0.045(2) 0.0040(10)
  -0.0020(10)
  0.0050(10)
  C4 0.0280(10)
  0.0190(10)
  0.0290(10)
  -0.0030(10)
  0.0000(10)
  -0.0020(10)
  C5 0.0330(10)
  0.0220(10)
  0.046(2) -0.0050(10)
  0.0010(10)
  -0.0030(10)
  C6 0.0290(10)
  0.0270(10)
  0.0290(10)
  -0.0060(10)
  -0.0080(10)
  -0.0020(10)
  C7 0.0210(10)
  0.0220(10)
  0.0220(10)
  -0.0040(10)
  -0.0020(10)
  0.0014(9)
  C8 0.0240(10)
  0.0150(10)
  0.0230(10)
  -0.0012(9) 0.0010(10)
  0.0029(9)
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
  Co1 O2 . . 2.114(2) yes
  Co1 O3 . . 2.100(2) yes
  Co1 N3 . . 2.103(2) yes
  O1 C8 . . 1.223(3) yes
  O2 C8 . . 1.280(3) yes
  O3 C7 . . 1.434(3) yes
  N1 C2 . . 1.342(3) yes
  N1 C5 . . 1.365(4) yes
  N3 C2 . . 1.321(3) yes
  N3 C4 . . 1.390(3) yes
  C4 C5 . . 1.361(4) yes
  C4 C6 . . 1.500(3) yes
  C6 C7 . . 1.530(3) yes
  C7 C8 . . 1.533(3) yes
  O3 H7 . . 0.893 no
  N1 H1 . . 0.948 no
  C2 H2 . . 0.951 no
  C5 H3 . . 0.952 no
  C6 H4 . . 0.948 no
  C6 H5 . . 0.950 no
  C7 H6 . . 0.951 no