#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011369.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_2011369
loop_
_publ_author_name
'Naumov, Pance'
'Ristova, Mirjana'
'Drew, Michael G. B.'
'Ng, Seik Weng'
_publ_section_title
;
Bis(acetato-O)tetrakis(imidazole-N^3^)nickel(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e372
_journal_page_last               e373
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C2 H3 O2)2 (C3 H4 N2)4]'
_chemical_formula_moiety         'C16 H22 N8 Ni O4'
_chemical_formula_structural     '[Ni (C3 H4 N2)4 (C2 H3 O2)2]'
_chemical_formula_sum            'C16 H22 N8 Ni O4'
_chemical_formula_weight         449.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.46(2)
_cell_length_b                   8.620(10)
_cell_length_c                   17.89(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2001(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.491
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011369
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'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
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 .0000 .0000 .5000 .0317(2) Uani d S 1 . . Ni
O1 -.1956(2) .0949(2) .43890(10) .0444(5) Uani d . 1 . . O
O2 -.2666(2) .1044(2) .31320(10) .0512(5) Uani d . 1 . . O
N1 .0208(2) .1550(2) .58490(10) .0323(5) Uani d . 1 . . N
N2 .0932(2) .2931(3) .68720(10) .0381(5) Uani d . 1 . . N
N3 .0645(2) .1525(3) .43800(10) .0354(5) Uani d . 1 . . N
N4 .1631(2) .3388(3) .41270(10) .0420(5) Uani d . 1 . . N
C1 .1007(2) .1668(3) .64670(10) .0335(5) Uani d . 1 . . C
C2 .0046(2) .3669(3) .6504(2) .0452(7) Uani d . 1 . . C
C3 -.0403(2) .2817(3) .58740(10) .0402(6) Uani d . 1 . . C
C4 .1204(2) .2773(3) .4648(2) .0383(6) Uani d . 1 . . C
C5 .1328(2) .2513(4) .3476(2) .0546(8) Uani d . 1 . . C
C6 .0731(2) .1372(4) .3636(2) .0525(8) Uani d . 1 . . C
C7 -.2234(2) .1686(3) .37650(10) .0348(5) Uani d . 1 . . C
C8 -.2038(3) .3406(4) .3775(2) .0659(9) Uani d . 1 . . C
H2 .1366 .3229 .7292 .046 Uiso calc R 1 . . H
H4 .2025 .4189 .4190 .050 Uiso calc R 1 . . H
H1 .1546 .0960 .6598 .040 Uiso calc R 1 . . H
H2a -.0203 .4589 .6658 .054 Uiso calc R 1 . . H
H3 -.1024 .3047 .5516 .048 Uiso calc R 1 . . H
H4a .1287 .3171 .5144 .046 Uiso calc R 1 . . H
H5 .1499 .2670 .3010 .066 Uiso calc R 1 . . H
H6 .0422 .0595 .3292 .063 Uiso calc R 1 . . H
H8a -.2368 .3900 .4127 .099 Uiso calc R 1 . . H
H8b -.2310 .3820 .3263 .099 Uiso calc R 1 . . H
H8c -.1310 .3597 .3941 .099 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 .0451(3) .0280(3) .0225(3) -.0122(2) .0097(2) -.0057(2)
O1 .0570(10) .0400(10) .0320(10) .0010(10) .0050(10) .0060(10)
O2 .0560(10) .0460(10) .0390(10) .0140(10) -.0090(10) .0030(10)
N1 .0340(10) .0340(10) .0280(10) -.0040(10) .0060(10) -.0030(10)
N2 .0380(10) .0390(10) .0320(10) .0010(10) -.0020(10) -.0100(10)
N3 .0370(10) .0360(10) .0310(10) -.0040(10) .0060(10) .0020(10)
N4 .0370(10) .0370(10) .0510(10) -.0030(10) .0110(10) .0100(10)
C1 .0340(10) .0340(10) .0300(10) .0020(10) .0050(10) -.0050(10)
C2 .048(2) .046(2) .0380(10) .0140(10) .0040(10) -.0100(10)
C3 .0330(10) .048(2) .0350(10) .0070(10) .0010(10) -.0040(10)
C4 .0390(10) .0340(10) .0410(10) -.0040(10) .0090(10) .0040(10)
C5 .062(2) .060(2) .046(2) -.009(2) .0210(10) .012(2)
C6 .065(2) .057(2) .037(2) -.020(2) .0180(10) -.0030(10)
C7 .0310(10) .0350(10) .0370(10) .0040(10) .0060(10) .0030(10)
C8 .083(3) .038(2) .067(2) -.010(2) .004(2) .010(2)
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 N1 . 1.986(3) yes
Ni1 N1 5_556 1.986(3) yes
Ni1 N3 . 2.054(3) yes
Ni1 N3 5_556 2.054(3) yes
Ni1 O1 . 2.697(3) yes
Ni1 O1 5_556 2.697(3) yes
O1 C7 . 1.252(3) no
O2 C7 . 1.257(3) no
N1 C1 . 1.327(3) no
N1 C3 . 1.375(4) no
N2 C1 . 1.327(3) no
N2 C2 . 1.359(4) no
N3 C4 . 1.327(3) no
N3 C6 . 1.372(4) no
N4 C4 . 1.329(3) no
N4 C5 . 1.356(4) no
C2 C3 . 1.348(4) no
C5 C6 . 1.347(4) no
C7 C8 . 1.505(4) no
N2 H2 . .8600 no
N4 H4 . .8600 no
C1 H1 . .9300 no
C2 H2a . .9300 no
C3 H3 . .9300 no
C4 H4a . .9300 no
C5 H5 . .9300 no
C6 H6 . .9300 no
C8 H8a . .9600 no
C8 H8b . .9600 no
C8 H8c . .9600 no