#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202401.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_2202401
loop_
_publ_author_name
'Shiu, Kom-Bei'
'Chen, Zheng-Wei'
'Liao, Fen-Ling'
'Wang, Sue-Lein'
_publ_section_title
;
cis-tetraaqua(\m~2~-pyridine-2,5-dicarboxylato-\k^2^O,N)nickel(II) dihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1072
_journal_page_last               m1074
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C7 H11 N Ni O8, 2H2 O'
_chemical_formula_sum            'C7 H15 N Ni O10'
_chemical_formula_weight         331.91
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.1280(10)
_cell_angle_beta                 99.0390(10)
_cell_angle_gamma                102.7480(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0177(5)
_cell_length_b                   8.3138(6)
_cell_length_c                   11.3906(8)
_cell_measurement_temperature    296(2)
_cell_volume                     601.60(7)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.832
_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               2202401
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 0.29853(5) 0.09956(4) 0.28490(3) 0.02255(9) Uani d . 1 . . Ni
O1 0.0884(2) 0.24173(19) 0.31830(14) 0.0313(4) Uani d . 1 . . O
O2 0.2677(3) 0.13524(18) 0.11561(13) 0.0364(4) Uani d . 1 . . O
O3 0.5141(2) -0.02726(17) 0.24019(13) 0.0264(4) Uani d . 1 . . O
O4 0.5353(2) 0.32882(18) 0.36459(13) 0.0292(4) Uani d . 1 . . O
O5 0.3134(2) 0.07225(17) 0.45736(13) 0.0253(4) Uani d . 1 . . O
O6 0.1749(2) -0.09596(18) 0.55793(13) 0.0282(4) Uani d . 1 . . O
O7 -0.3715(2) -0.67513(18) -0.04316(13) 0.0309(4) Uani d . 1 . . O
O8 -0.2744(2) -0.46006(18) -0.11866(14) 0.0343(4) Uani d . 1 . . O
O9 0.5834(2) 0.37772(18) 0.62690(14) 0.0365(4) Uani d . 1 . . O
O10 0.2509(2) -0.12741(19) -0.09770(14) 0.0344(4) Uani d . 1 . . O
N1 0.0810(3) -0.1366(2) 0.23546(15) 0.0202(4) Uani d . 1 . . N
C1 0.0527(3) -0.1845(3) 0.33560(19) 0.0203(5) Uani d . 1 . . C
C2 -0.0890(3) -0.3346(3) 0.3258(2) 0.0259(5) Uani d . 1 . . C
C3 -0.2038(3) -0.4434(3) 0.2068(2) 0.0260(5) Uani d . 1 . . C
C4 -0.1725(3) -0.3986(3) 0.10192(19) 0.0216(5) Uani d . 1 . . C
C5 -0.0307(3) -0.2435(3) 0.12032(19) 0.0211(5) Uani d . 1 . . C
C6 0.1910(3) -0.0606(3) 0.4613(2) 0.0212(5) Uani d . 1 . . C
C7 -0.2839(3) -0.5204(3) -0.0307(2) 0.0237(5) Uani d . 1 . . C
H1A 0.0075 0.2228 0.2440 0.050 Uiso d . 1 . . H
H1B 0.0050 0.1932 0.3649 0.050 Uiso d . 1 . . H
H2A 0.2599 0.2367 0.1088 0.050 Uiso d . 1 . . H
H2B 0.2546 0.0624 0.0446 0.050 Uiso d . 1 . . H
H2C -0.1063 -0.3589 0.3995 0.050 Uiso d . 1 . . H
H3A 0.6165 -0.0151 0.3010 0.050 Uiso d . 1 . . H
H3B 0.4725 -0.1429 0.1886 0.050 Uiso d . 1 . . H
H3C -0.3158 -0.5443 0.2012 0.050 Uiso d . 1 . . H
H4A 0.5890 0.3344 0.4464 0.050 Uiso d . 1 . . H
H4B 0.5009 0.4342 0.3798 0.050 Uiso d . 1 . . H
H5A 0.0006 -0.2126 0.0411 0.050 Uiso d . 1 . . H
H9A 0.4954 0.2637 0.5979 0.050 Uiso d . 1 . . H
H9B 0.6211 0.3998 0.7071 0.050 Uiso d . 1 . . H
H10A 0.3102 -0.1960 -0.0583 0.050 Uiso d . 1 . . H
H10B 0.3606 -0.0873 -0.1414 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 0.02471(17) 0.02092(16) 0.01864(16) 0.00205(12) 0.00252(12) 0.00645(11)
O1 0.0311(10) 0.0338(9) 0.0324(9) 0.0090(8) 0.0100(8) 0.0149(8)
O2 0.0646(13) 0.0277(9) 0.0203(9) 0.0171(9) 0.0091(8) 0.0105(7)
O3 0.0263(9) 0.0238(8) 0.0224(8) 0.0055(7) -0.0008(7) 0.0031(7)
O4 0.0332(10) 0.0248(8) 0.0255(9) 0.0025(7) 0.0047(7) 0.0080(7)
O5 0.0299(10) 0.0219(8) 0.0169(8) -0.0028(7) 0.0018(7) 0.0057(6)
O6 0.0291(10) 0.0353(9) 0.0157(8) 0.0010(7) 0.0017(7) 0.0097(7)
O7 0.0378(10) 0.0196(8) 0.0247(9) 0.0000(7) 0.0006(8) 0.0017(7)
O8 0.0501(12) 0.0252(9) 0.0193(9) 0.0039(8) -0.0007(8) 0.0050(7)
O9 0.0475(11) 0.0287(9) 0.0215(9) -0.0011(8) -0.0013(8) 0.0050(7)
O10 0.0383(10) 0.0351(10) 0.0333(10) 0.0110(8) 0.0127(8) 0.0141(8)
N1 0.0197(10) 0.0194(10) 0.0169(10) 0.0024(8) 0.0007(8) 0.0039(8)
C1 0.0204(12) 0.0189(11) 0.0190(12) 0.0052(9) 0.0026(10) 0.0041(9)
C2 0.0293(14) 0.0252(12) 0.0196(12) 0.0011(10) 0.0065(10) 0.0072(10)
C3 0.0262(14) 0.0232(12) 0.0240(13) 0.0005(10) 0.0067(11) 0.0056(10)
C4 0.0212(13) 0.0198(11) 0.0193(12) 0.0054(10) 0.0009(10) 0.0022(9)
C5 0.0227(13) 0.0222(12) 0.0172(11) 0.0061(10) 0.0026(10) 0.0062(9)
C6 0.0216(13) 0.0223(12) 0.0183(12) 0.0073(10) 0.0034(10) 0.0046(9)
C7 0.0222(13) 0.0239(13) 0.0206(12) 0.0080(10) 0.0019(10) 0.0020(10)
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 . 2.0970(16) yes
Ni1 O2 . 2.0217(15) yes
Ni1 O3 . 2.0709(15) yes
Ni1 O5 . 2.0324(14) yes
Ni1 O4 . 2.0801(14) yes
Ni1 N1 . 2.0637(16) yes
O5 C6 . 1.258(2) yes
O6 C6 . 1.235(2) yes
O7 C7 . 1.253(2) yes
O8 C7 . 1.250(3) yes
N1 C1 . 1.343(3) ?
N1 C5 . 1.344(2) ?
C1 C2 . 1.376(3) ?
C1 C6 . 1.518(3) ?
C2 C3 . 1.385(3) ?
C3 C4 . 1.386(3) ?
C4 C5 . 1.381(3) ?
C4 C7 . 1.516(3) ?
C5 H5A . 1.0499 ?
O1 H1A . 0.8913 ?
O1 H1B . 0.9521 ?
O2 H2A . 0.8820 ?
O2 H2B . 0.8325 ?
O3 H3A . 0.8814 ?
O3 H3B . 0.9189 ?
O4 H4A . 0.9322 ?
O4 H4B . 0.9343 ?
O9 H9A . 0.9393 ?
O9 H9B . 0.8614 ?
O10 H10A . 0.9468 ?
O10 H10B . 1.0277 ?
C2 H2C . 0.9394 ?
C3 H3C . 0.9940 ?