#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200322.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_2200322
loop_
_publ_author_name
'Joussef, Ant\^onio C.'
'Ceccato, Augusto S.'
'Bortoluzzi, Adailton J.'
'de Brito, Marcos A.'
'Drechsel, Sueli M.'
_publ_section_title
;
Tetraaqua[3-(1H-imidazol-4-yl)-2-(6-{N-[(1H-imidazol-4-yl)-1-carboxylatoethyl]-
carbamoyl}-2-pyridylcarbonylamino)propionato]nickel(II) pentahydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m224
_journal_page_last               m226
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C19 H17 N7 O6) (H2 O)4], 5H2 O'
_chemical_formula_moiety         'C19 H25 N7 Ni O10, 5H2 O'
_chemical_formula_sum            'C19 H35 N7 Ni O15'
_chemical_formula_weight         660.25
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.96(3)
_cell_angle_beta                 81.45(3)
_cell_angle_gamma                77.78(3)
_cell_formula_units_Z            2
_cell_length_a                   9.610(2)
_cell_length_b                   11.313(2)
_cell_length_c                   13.455(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1401.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.564
_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               2200322
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 .20659(4) .04198(3) .20518(3) .02318(13) Uani d . 1 . . Ni
O1W .0678(2) .03222(19) .10603(16) .0329(5) Uani d . 1 . . O
H1WA .0415 .0786 .0533 .039 Uiso d R 1 . . H
H1WB .0465 -.0281 .0925 .039 Uiso d R 1 . . H
O2W .2317(3) -.1480(2) .24924(19) .0421(6) Uani d . 1 . . O
H2WA .2752 -.1932 .2119 .050 Uiso d R 1 . . H
H2WB .1664 -.1807 .2763 .050 Uiso d R 1 . . H
O3W .3587(2) .0437(2) .30098(16) .0336(5) Uani d . 1 . . O
H3WB .4118 .0903 .2904 .040 Uiso d R 1 . . H
H3WA .4281 -.0178 .3060 .040 Uiso d R 1 . . H
O4W .3729(3) .0045(2) .09456(18) .0465(6) Uani d . 1 . . O
H4WA .4627 .0036 .0992 .056 Uiso d R 1 . . H
H4WB .3535 -.0219 .0371 .056 Uiso d R 1 . . H
O21 .0167(3) .81115(19) .06129(16) .0358(5) Uani d . 1 . . O
O22 -.1696(3) .8328(2) .1808(2) .0500(7) Uani d . 1 . . O
O23 .0294(2) .7149(2) .37584(17) .0360(5) Uani d . 1 . . O
O41 -.4515(3) .1928(2) .24450(19) .0479(7) Uani d . 1 . . O
O42 -.3215(3) .3338(2) .23467(18) .0427(6) Uani d . 1 . . O
O43 -.4645(3) .3401(2) .58953(18) .0418(6) Uani d . 1 . . O
N2 -.2206(3) .5181(2) .45253(18) .0257(6) Uani d . 1 . . N
N12 -.0731(3) .6098(2) .28629(18) .0280(6) Uani d . 1 . . N
H12 -.1424 .5702 .2959 .034 Uiso d R 1 . . H
N16 .2213(3) .4106(2) .0910(2) .0339(6) Uani d . 1 . . N
H16 .2635 .4658 .0583 .041 Uiso d R 1 . . H
N18 .1810(3) .2306(2) .15979(18) .0257(6) Uani d . 1 . . N
N32 -.3507(3) .3403(2) .4305(2) .0303(6) Uani d . 1 . . N
H32 -.2883 .3671 .3882 .036 Uiso d R 1 . . H
N36 -.0760(3) .1328(3) .4573(2) .0360(7) Uani d . 1 . . N
H36 -.0993 .1716 .5145 .043 Uiso d R 1 . . H
N38 .0450(3) .0621(2) .32151(18) .0257(6) Uani d . 1 . . N
C1 -.1438(3) .5988(3) .4641(2) .0265(7) Uani d . 1 . . C
C3 -.2989(3) .4734(3) .5347(2) .0263(7) Uani d . 1 . . C
C4 -.3058(3) .5085(3) .6295(2) .0322(7) Uani d . 1 . . C
H4 -.3638 .4769 .6845 .039 Uiso calc R 1 . . H
C5 -.2257(4) .5905(3) .6404(2) .0375(8) Uani d . 1 . . C
H5 -.2281 .6163 .7030 .045 Uiso calc R 1 . . H
C6 -.1412(4) .6342(3) .5570(3) .0357(8) Uani d . 1 . . C
H6 -.0824 .6876 .5634 .043 Uiso calc R 1 . . H
C11 -.0549(3) .6485(3) .3706(2) .0270(7) Uani d . 1 . . C
C13 -.0006(3) .6422(3) .1870(2) .0252(7) Uani d . 1 . . C
H13 .1015 .6341 .1929 .030 Uiso calc R 1 . . H
C14 -.0156(4) .5532(3) .1159(2) .0297(7) Uani d . 1 . . C
H14A -.1145 .5427 .1255 .036 Uiso calc R 1 . . H
H14B .0048 .5900 .0466 .036 Uiso calc R 1 . . H
C15 .0794(3) .4295(3) .1298(2) .0265(7) Uani d . 1 . . C
C17 .2777(4) .2906(3) .1104(3) .0345(8) Uani d . 1 . . C
H17 .3725 .2555 .0912 .041 Uiso calc R 1 . . H
C19 .0559(3) .3174(3) .1720(2) .0272(7) Uani d . 1 . . C
H19 -.0316 .3009 .2045 .033 Uiso calc R 1 . . H
C20 -.0575(4) .7740(3) .1396(2) .0289(7) Uani d . 1 . . C
C31 -.3790(3) .3786(3) .5207(2) .0273(7) Uani d . 1 . . C
C33 -.4091(3) .2452(3) .3994(2) .0288(7) Uani d . 1 . . C
H33 -.5111 .2549 .4255 .035 Uiso calc R 1 . . H
C34 -.3313(3) .1183(3) .4422(3) .0331(7) Uani d . 1 . . C
H34A -.3463 .1100 .5157 .040 Uiso calc R 1 . . H
H34B -.3719 .0563 .4207 .040 Uiso calc R 1 . . H
C35 -.1742(3) .0982(3) .4076(2) .0283(7) Uani d . 1 . . C
C37 .0530(4) .1071(3) .4039(2) .0332(7) Uani d . 1 . . C
H37 .1374 .1195 .4229 .040 Uiso calc R 1 . . H
C39 -.0964(3) .0563(3) .3238(2) .0295(7) Uani d . 1 . . C
H39 -.1337 .0274 .2745 .035 Uiso calc R 1 . . H
C40 -.3939(3) .2593(3) .2830(2) .0304(7) Uani d . 1 . . C
O5W .3469(3) -.0339(3) -.09530(19) .0531(7) Uani d . 1 . . O
H5WA .3540 -.0933 -.1348 .064 Uiso d R 1 . . H
H5WB .2838 .0282 -.1228 .064 Uiso d R 1 . . H
O6W -.3646(3) .5793(3) .2303(2) .0594(8) Uani d . 1 . . O
H6WA -.3426 .4874 .2255 .071 Uiso d R 1 . . H
H6WB -.4073 .6036 .2981 .071 Uiso d R 1 . . H
O7W -.5968(3) .1411(2) .6609(2) .0672(9) Uani d . 1 . . O
H7WA -.5675 .2165 .6367 .081 Uiso d R 1 . . H
H7WB -.6733 .1662 .7084 .081 Uiso d R 1 . . H
O8W -.2699(3) .3518(3) .0224(2) .0645(8) Uani d . 1 . . O
H8WA -.2998 .3369 .1018 .077 Uiso d R 1 . . H
H8WB -.1775 .2875 .0038 .077 Uiso d R 1 . . H
O9W .4315(12) -.2724(8) .1090(8) .082(3) Uani d P .50 . . O
H9WA .3851 -.3125 .0638 .099 Uiso d PR .50 . . H
H9WB .5152 -.3180 .1437 .099 Uiso d PR .50 . . H
O9W' .3887(11) -.3242(9) .1416(7) .077(3) Uani d P .50 . . O
H9WC .3430 -.3634 .0973 .092 Uiso d PR .50 . . H
H9WD .4705 -.3709 .1770 .092 Uiso d PR .50 . . 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 .0243(2) .0201(2) .0247(2) -.00540(15) -.00122(15) -.00180(15)
O1W .0484(14) .0242(11) .0308(12) -.0130(10) -.0181(10) .0026(9)
O2W .0449(14) .0225(12) .0560(16) -.0075(11) .0019(12) -.0029(11)
O3W .0274(12) .0342(13) .0407(13) -.0097(10) -.0082(10) -.0007(10)
O4W .0297(13) .0721(18) .0404(14) -.0108(12) .0065(11) -.0243(13)
O21 .0489(14) .0246(12) .0308(12) -.0107(11) .0005(11) .0060(9)
O22 .0496(16) .0318(14) .0557(16) .0049(12) .0083(13) .0026(12)
O23 .0413(14) .0358(13) .0365(13) -.0203(11) .0003(10) -.0091(10)
O41 .0528(16) .0539(17) .0473(15) -.0253(14) -.0097(13) -.0139(13)
O42 .0560(16) .0417(14) .0345(13) -.0236(13) .0030(11) -.0057(11)
O43 .0462(15) .0417(14) .0376(13) -.0196(12) .0101(11) -.0045(11)
N2 .0289(14) .0254(13) .0248(13) -.0083(11) -.0054(11) -.0027(10)
N12 .0369(15) .0247(13) .0248(13) -.0155(12) -.0023(11) .0014(11)
N16 .0438(17) .0240(14) .0331(15) -.0153(13) .0037(13) .0029(11)
N18 .0308(14) .0204(13) .0260(13) -.0084(11) -.0010(11) -.0011(10)
N32 .0288(14) .0325(15) .0312(15) -.0136(12) .0030(11) -.0047(12)
N36 .0368(16) .0414(17) .0283(15) -.0002(13) -.0019(12) -.0118(12)
N38 .0271(14) .0261(14) .0235(13) -.0069(11) -.0007(11) -.0016(11)
C1 .0258(16) .0237(16) .0298(16) -.0027(13) -.0054(13) -.0041(13)
C3 .0251(16) .0257(16) .0263(16) -.0019(13) -.0039(13) -.0017(13)
C4 .0312(17) .0386(19) .0248(16) -.0049(15) -.0021(13) -.0019(14)
C5 .042(2) .047(2) .0263(17) -.0079(17) -.0058(15) -.0136(15)
C6 .0377(19) .0382(19) .0372(19) -.0130(16) -.0068(15) -.0132(15)
C11 .0324(17) .0206(15) .0292(17) -.0058(13) -.0041(13) -.0055(13)
C13 .0307(17) .0204(15) .0246(15) -.0078(13) -.0040(13) .0014(12)
C14 .0417(19) .0227(16) .0249(16) -.0071(14) -.0078(14) .0013(13)
C15 .0378(18) .0242(16) .0191(15) -.0087(14) -.0042(13) -.0033(12)
C17 .0352(19) .0282(18) .0386(19) -.0084(15) .0014(15) -.0020(14)
C19 .0321(17) .0234(16) .0267(16) -.0059(13) -.0050(13) -.0026(13)
C20 .0376(19) .0188(15) .0313(17) -.0066(14) -.0060(14) -.0029(13)
C31 .0262(16) .0259(16) .0273(16) -.0039(13) -.0011(13) .0009(13)
C33 .0250(16) .0262(16) .0367(18) -.0100(13) .0012(13) -.0063(14)
C34 .0323(18) .0289(17) .0358(18) -.0101(14) .0040(14) .0004(14)
C35 .0293(17) .0251(16) .0271(16) -.0034(13) .0001(13) .0010(13)
C37 .0293(18) .0332(18) .0361(19) -.0013(14) -.0065(14) -.0052(15)
C39 .0303(17) .0325(18) .0272(16) -.0093(14) -.0034(13) -.0044(13)
C40 .0263(17) .0280(17) .0373(18) -.0053(14) -.0030(14) -.0058(14)
O5W .0546(17) .0577(17) .0446(15) .0053(14) -.0144(13) -.0132(13)
O6W .0634(19) .0536(17) .0614(18) -.0148(15) .0032(15) -.0136(14)
O7W .0603(19) .0382(16) .091(2) -.0107(14) .0247(17) -.0013(15)
O8W .075(2) .065(2) .0499(17) -.0160(16) .0048(15) -.0045(14)
O9W .101(8) .054(6) .082(7) .012(5) -.014(6) -.015(5)
O9W' .083(6) .082(7) .058(6) .010(5) -.017(4) -.016(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 N38 . 2.038(3) yes
Ni1 O4W . 2.038(2) yes
Ni1 O1W . 2.051(2) yes
Ni1 O3W . 2.092(2) yes
Ni1 N18 . 2.098(2) yes
Ni1 O2W . 2.110(2) yes
O21 C20 . 1.250(4) yes
O22 C20 . 1.242(4) yes
O23 C11 . 1.232(4) ?
O41 C40 . 1.234(4) yes
O42 C40 . 1.249(4) yes
O43 C31 . 1.233(4) ?
N2 C1 . 1.329(4) ?
N2 C3 . 1.335(4) ?
N12 C11 . 1.325(4) ?
N12 C13 . 1.443(4) ?
N16 C17 . 1.350(4) ?
N16 C15 . 1.370(4) ?
N18 C17 . 1.306(4) ?
N18 C19 . 1.388(4) ?
N32 C31 . 1.324(4) ?
N32 C33 . 1.454(4) ?
N36 C37 . 1.336(4) ?
N36 C35 . 1.384(4) ?
N38 C37 . 1.309(4) ?
N38 C39 . 1.370(4) ?
C1 C6 . 1.376(4) ?
C1 C11 . 1.513(4) ?
C3 C4 . 1.383(4) ?
C3 C31 . 1.495(4) ?
C4 C5 . 1.360(5) ?
C5 C6 . 1.374(5) ?
C13 C14 . 1.533(4) ?
C13 C20 . 1.546(4) ?
C14 C15 . 1.502(4) ?
C15 C19 . 1.356(4) ?
C33 C40 . 1.537(4) ?
C33 C34 . 1.538(4) ?
C34 C35 . 1.492(4) ?
C35 C39 . 1.350(4) ?
O9W O9W' . .820(10) ?
O1W H1WA . .8504 ?
O1W H1WB . .8057 ?
O2W H2WA . .7852 ?
O2W H2WB . .8063 ?
O3W H3WB . .7926 ?
O3W H3WA . .8573 ?
O4W H4WA . .8724 ?
O4W H4WB . .9273 ?
N12 H12 . .8625 ?
N16 H16 . .8471 ?
N32 H32 . .8342 ?
N36 H36 . .9213 ?
C4 H4 . .9300 ?
C5 H5 . .9300 ?
C6 H6 . .9300 ?
C13 H13 . .9800 ?
C14 H14A . .9700 ?
C14 H14B . .9700 ?
C17 H17 . .9300 ?
C19 H19 . .9300 ?
C33 H33 . .9800 ?
C34 H34A . .9700 ?
C34 H34B . .9700 ?
C37 H37 . .9300 ?
C39 H39 . .9300 ?
O5W H5WA . .9056 ?
O5W H5WB . .8960 ?
O6W H6WA . 1.0265 ?
O6W H6WB . .9981 ?
O7W H7WA . .9479 ?
O7W H7WB . .9273 ?
O8W H8WA . 1.0605 ?
O8W H8WB . 1.0475 ?
O9W H9WA . 1.0128 ?
O9W H9WB . .9961 ?
O9W H9WD . 1.3510 ?
O9W' H9WA . 1.0388 ?
O9W' H9WB . 1.2370 ?
O9W' H9WC . .9938 ?
O9W' H9WD . .9907 ?