#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200076.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_2200076
loop_
_publ_author_name
'Batten, Stuart R.'
'Harris, Alexander R.'
_publ_section_title
;
trans-Tetraaquabis(pyridine-4-carboxylate-\kN)nickel(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m7
_journal_page_last               m8
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C6 H4 N O2)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H16 N2 Ni O8'
_chemical_formula_sum            'C12 H16 N2 Ni O8'
_chemical_formula_weight         374.98
_chemical_name_common
;
trans-Bis(pyridine-4-carboxylate)tetraaquonickel(II)
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.511(3)
_cell_angle_beta                 104.929(2)
_cell_angle_gamma                113.692(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2862(3)
_cell_length_b                   6.8598(2)
_cell_length_c                   9.2394(4)
_cell_measurement_temperature    123(2)
_cell_volume                     341.77(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.822
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2200076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .5000 .00985(10) Uani d S 1 . . Ni
O1 .3201(2) .68358(19) .54174(13) .0133(2) Uani d . 1 . . O
H11 .233(4) .716(3) .448(2) .022(5) Uiso d . 1 . . H
H12 .406(5) .799(4) .603(3) .038(7) Uiso d . 1 . . H
O2 .2785(2) .23654(19) .57230(13) .0146(2) Uani d . 1 . . O
H21 .357(5) .179(4) .621(3) .031(6) Uiso d . 1 . . H
H22 .169(6) .232(5) .609(3) .051(8) Uiso d . 1 . . H
N1 .2618(2) .3588(2) .27200(14) .0115(3) Uani d . 1 . . N
C1 .0173(3) .2869(3) .23226(18) .0146(3) Uani d . 1 . . C
H1A -.0535 .2808 .3119 .017 Uiso calc R 1 . . H
C2 -.1366(3) .2211(2) .08009(18) .0133(3) Uani d . 1 . . C
H2A -.3090 .1709 .0566 .016 Uiso calc R 1 . . H
C3 -.0356(3) .2294(2) -.03765(17) .0113(3) Uani d . 1 . . C
C4 .2166(3) .2947(2) .00326(18) .0127(3) Uani d . 1 . . C
H4A .2911 .2962 -.0742 .015 Uiso calc R 1 . . H
C5 .3569(3) .3571(2) .15742(17) .0125(3) Uani d . 1 . . C
H5A .5287 .4009 .1839 .015 Uiso calc R 1 . . H
C6 -.1921(3) .1762(2) -.20519(18) .0127(3) Uani d . 1 . . C
O3 -.4223(2) .08506(19) -.23781(13) .0176(2) Uani d . 1 . . O
O4 -.0777(2) .2321(2) -.29873(13) .0183(3) Uani d . 1 . . O
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 .00868(14) .01290(15) .00829(15) .00532(11) .00296(10) .00170(10)
O1 .0129(5) .0160(6) .0113(5) .0083(5) .0023(4) .0013(4)
O2 .0127(5) .0171(6) .0164(6) .0071(5) .0069(5) .0072(4)
N1 .0113(6) .0131(6) .0103(6) .0059(5) .0033(5) .0024(5)
C1 .0133(7) .0178(8) .0141(7) .0071(6) .0069(6) .0033(6)
C2 .0102(7) .0133(7) .0156(8) .0053(6) .0042(6) .0011(6)
C3 .0129(7) .0079(7) .0127(7) .0051(6) .0028(6) .0023(5)
C4 .0139(7) .0126(7) .0129(7) .0062(6) .0060(6) .0034(6)
C5 .0101(7) .0150(7) .0132(7) .0063(6) .0041(6) .0031(6)
C6 .0147(7) .0106(7) .0134(7) .0076(6) .0030(6) .0019(5)
O3 .0124(5) .0210(6) .0161(6) .0065(5) .0019(4) .0036(4)
O4 .0177(6) .0286(7) .0129(6) .0131(5) .0065(5) .0071(5)
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 . 2.0669(11) yes
Ni1 O1 2_666 2.0669(11) no
Ni1 N1 2_666 2.0890(13) no
Ni1 N1 . 2.0891(13) yes
Ni1 O2 2_666 2.0932(11) no
Ni1 O2 . 2.0932(11) yes
O1 H11 . 1.00(2) no
O1 H12 . .80(3) no
O2 H21 . .83(3) no
O2 H22 . .83(3) no
N1 C1 . 1.342(2) no
N1 C5 . 1.344(2) no
C1 C2 . 1.386(2) no
C1 H1A . .9500 no
C2 C3 . 1.389(2) no
C2 H2A . .9500 no
C3 C4 . 1.392(2) no
C3 C6 . 1.515(2) no
C4 C5 . 1.379(2) no
C4 H4A . .9500 no
C5 H5A . .9500 no
C6 O3 . 1.2575(19) no
C6 O4 . 1.2591(19) no