#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/80/2008089.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_2008089
loop_
_publ_author_name
'Warda, Salam A.'
_publ_section_title
;
Polymeric aqua(N-ethylurea-O)(N-pyruvidine-\b-alaninato-O,N,O')copper(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              52
_journal_page_last               54
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu(C~6~H~7~NO~5~)(C~3~H~8~N~2~O)(H~2~O)]'
_chemical_formula_sum            'C9 H17 Cu N3 O6'
_chemical_formula_weight         326.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.212(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0798(16)
_cell_length_b                   7.5653(5)
_cell_length_c                   12.6522(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1316.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.649
_[local]_cod_cif_authors_sg_H-M  'P 21/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               2008089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu 0.607240(18) 0.70631(4) 0.29214(2) 0.01624(8) Uani d . 1 . . Cu
O1 0.69896(10) 0.5351(2) 0.27829(13) 0.0215(3) Uani d . 1 . . O
N1 0.72732(11) 0.8055(3) 0.41558(13) 0.0161(4) Uani d . 1 . . N
C1 0.78814(16) 0.5718(3) 0.3409(2) 0.0228(5) Uani d . 1 . . C
O2 0.52645(10) 0.9003(2) 0.29968(12) 0.0183(3) Uani d . 1 . . O
C2 0.80484(15) 0.7304(3) 0.42101(18) 0.0201(5) Uani d . 1 . . C
N2 0.64285(14) 1.1683(3) 0.20410(18) 0.0245(5) Uani d D 1 . . N
H22 0.6564(18) 1.2796(17) 0.228(2) 0.029 Uiso d D 1 . . H
H21 0.5810(9) 1.139(4) 0.166(2) 0.029 Uiso d D 1 . . H
O3 0.85837(12) 0.4875(3) 0.34230(18) 0.0408(5) Uani d . 1 . . O
C3 0.90624(15) 0.7862(4) 0.4979(2) 0.0302(5) Uani d . 1 . . C
H3A 0.9156 0.7780 0.5791 0.045 Uiso calc R 1 . . H
H3B 0.9166 0.9085 0.4800 0.045 Uiso calc R 1 . . H
H3C 0.9528 0.7086 0.4848 0.045 Uiso calc R 1 . . H
N3 0.80495(14) 1.1224(3) 0.25200(19) 0.0297(5) Uani d D 1 . . N
H31 0.8149(19) 1.2349(17) 0.273(2) 0.036 Uiso d D 1 . . H
C4 0.72966(15) 0.9591(3) 0.48695(18) 0.0201(5) Uani d . 1 . . C
H4A 0.7475 1.0653 0.4543 0.024 Uiso calc R 1 . . H
H4B 0.7803 0.9410 0.5663 0.024 Uiso calc R 1 . . H
O4 0.49912(10) 1.1586(2) 0.36159(12) 0.0176(3) Uani d . 1 . . O
O5 0.56653(11) 0.5462(2) 0.42130(13) 0.0224(4) Uani d D 1 . . O
H52 0.5994(16) 0.554(4) 0.4978(9) 0.027 Uiso d D 1 . . H
H51 0.5576(18) 0.4302(15) 0.409(2) 0.027 Uiso d D 1 . . H
C5 0.63172(15) 0.9904(3) 0.49319(17) 0.0196(5) Uani d . 1 . . C
H5A 0.6170 0.8877 0.5318 0.024 Uiso calc R 1 . . H
H5B 0.6373 1.0956 0.5420 0.024 Uiso calc R 1 . . H
O6 0.69279(11) 0.9157(2) 0.14889(14) 0.0275(4) Uani d . 1 . . O
C6 0.54784(14) 1.0178(3) 0.37708(17) 0.0155(4) Uani d . 1 . . C
C7 0.71227(16) 1.0625(3) 0.19767(18) 0.0204(5) Uani d . 1 . . C
C8 0.88409(18) 1.0400(4) 0.2321(2) 0.0346(6) Uani d . 1 . . C
H8A 0.8645 0.9190 0.2018 0.041 Uiso calc R 1 . . H
H8B 0.9417 1.0302 0.3068 0.041 Uiso calc R 1 . . H
C9 0.9112(3) 1.1421(5) 0.1483(4) 0.0642(11) Uani d . 1 . . C
H9A 0.9641 1.0811 0.1372 0.096 Uiso calc R 1 . . H
H9B 0.9326 1.2609 0.1790 0.096 Uiso calc R 1 . . H
H9C 0.8546 1.1510 0.0738 0.096 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
Cu 0.01637(12) 0.01471(14) 0.01526(12) -0.00008(13) 0.00408(9) -0.00269(13)
O1 0.0199(8) 0.0183(10) 0.0241(8) -0.0009(6) 0.0068(6) -0.0061(7)
N1 0.0187(8) 0.0161(11) 0.0127(8) 0.0002(8) 0.0055(6) -0.0012(8)
C1 0.0220(11) 0.0222(14) 0.0258(11) -0.0019(9) 0.0115(9) -0.0037(10)
O2 0.0194(7) 0.0162(9) 0.0163(7) 0.0015(6) 0.0044(6) -0.0016(6)
C2 0.0192(10) 0.0205(14) 0.0207(10) -0.0026(9) 0.0084(8) -0.0020(9)
N2 0.0227(10) 0.0175(13) 0.0357(11) -0.0025(8) 0.0144(9) -0.0026(9)
O3 0.0222(9) 0.0398(13) 0.0601(12) 0.0020(8) 0.0165(9) -0.0252(10)
C3 0.0185(10) 0.0319(15) 0.0363(12) -0.0034(11) 0.0072(9) -0.0108(13)
N3 0.0228(10) 0.0267(13) 0.0398(12) -0.0051(9) 0.0129(9) -0.0150(10)
C4 0.0185(10) 0.0196(14) 0.0177(10) -0.0005(9) 0.0029(8) -0.0051(9)
O4 0.0200(7) 0.0161(10) 0.0166(7) 0.0043(6) 0.0072(6) 0.0008(6)
O5 0.0290(9) 0.0195(10) 0.0168(7) -0.0043(7) 0.0073(7) 0.0013(7)
C5 0.0244(11) 0.0203(14) 0.0124(10) 0.0055(9) 0.0059(8) -0.0016(9)
O6 0.0283(9) 0.0184(10) 0.0271(9) -0.0001(7) 0.0025(7) -0.0050(7)
C6 0.0171(10) 0.0164(13) 0.0153(10) 0.0005(9) 0.0090(8) 0.0032(9)
C7 0.0267(11) 0.0168(14) 0.0157(10) -0.0004(9) 0.0069(9) 0.0025(9)
C8 0.0237(12) 0.0340(18) 0.0449(16) 0.0029(11) 0.0128(11) -0.0057(13)
C9 0.073(2) 0.057(3) 0.093(3) 0.0156(18) 0.065(2) 0.010(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
Cu O2 . 1.9346(15) y
Cu O1 . 1.9544(16) y
Cu O4 2_645 1.9816(14) y
Cu N1 . 1.9905(17) y
Cu O5 . 2.3103(16) y
Cu O6 . 3.0621(18) y
O1 C1 . 1.280(3) ?
N1 C2 . 1.276(3) ?
N1 C4 . 1.463(3) ?
C1 O3 . 1.230(3) ?
C1 C2 . 1.524(3) ?
O2 C6 . 1.263(3) ?
C2 C3 . 1.497(3) ?
N2 C7 . 1.347(3) ?
N2 H22 . 0.889(10) ?
N2 H21 . 0.884(10) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
N3 C7 . 1.358(3) ?
N3 C8 . 1.457(3) ?
N3 H31 . 0.887(10) ?
C4 C5 . 1.530(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
O4 C6 . 1.263(3) ?
O4 Cu 2_655 1.9816(14) ?
O5 H52 . 0.890(10) ?
O5 H51 . 0.891(10) ?
C5 C6 . 1.509(3) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
O6 C7 . 1.246(3) ?
C8 C9 . 1.498(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?