#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006100.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_2006100
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  539
_journal_page_last  543
_publ_section_title
;
 Two Isomeric Bis(n-propionamidoalaninato)copper(II)
 Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O
;
loop_
_publ_author_name
 'Chen, Wei'
 'Lim, Meng-chay'
_chemical_formula_moiety  'Cu (C~6~H~11~N~2~O~3~)~2~ H~2~O'
_chemical_formula_sum  'C12 H24 Cu N4 O7'
_chemical_formula_iupac  '[Cu(C~6~H~11~N~2~O~3~)~2~] , H~2~O'
_chemical_formula_weight  399.89
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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'
_cell_length_a  18.520(2)
_cell_length_b  5.7602(7)
_cell_length_c  16.788(2)
_cell_angle_alpha  90.00
_cell_angle_beta  114.78(2)
_cell_angle_gamma  90.00
_cell_volume  1626.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.634
_diffrn_ambient_temperature  300(2)
_refine_ls_R_factor_obs   .0339
_refine_ls_wR_factor_obs   .0882
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Cu  .2500  .2500  .0000  .0217(2) Uani d S 1 . Cu
 O1  .3660(2)  -.0466(5)  .0178(2)  .0410(7) Uani d . 1 . O
 O2  .1799(2)  .1544(5)  -.1192(2)  .0289(6) Uani d . 1 . O
 O3  .1120(2)  .1671(5)  -.2623(2)  .0375(7) Uani d . 1 . O
 N1  .3060(2)  .4758(6)  -.0438(2)  .0248(7) Uani d . 1 . N
 N2  .4835(2)  .0068(8)  .1323(2)  .0446(9) Uani d . 1 . N
 C1  .3707(2)  .3750(8)  -.0625(3)  .0323(9) Uani d . 1 . C
 C2  .4400(2)  .2966(7)  .0206(3)  .0327(9) Uani d . 1 . C
 C3  .4265(2)  .0707(7)  .0574(2)  .0303(8) Uani d . 1 . C
 C4  .2487(2)  .6089(7)  -.1199(2)  .0316(9) Uani d . 1 . C
 C5  .2071(3)  .4616(8)  -.2008(2)  .0347(9) Uani d . 1 . C
 C6  .1632(2)  .2466(7)  -.1931(2)  .0267(7) Uani d . 1 . C
 OW1  .0000  -.1278(8)  -.2500  .0450(10)
 Uani d S 1 . O
 HN1  .325(3)  .564(9)  -.003(3)  .050 Uiso d . 1 . H
 HN2A  .482(3)  -.120(10)
 .157(3)  .050 Uiso d . 1 . H
 HN2B  .523(3)  .092(9)  .159(3)  .050 Uiso d . 1 . H
 H1A  .388(3)  .486(9)  -.094(3)  .050 Uiso d . 1 . H
 H1B  .350(3)  .247(8)  -.103(3)  .050 Uiso d . 1 . H
 H2A  .455(3)  .407(9)  .068(3)  .050 Uiso d . 1 . H
 H2B  .491(3)  .287(8)  .013(3)  .050 Uiso d . 1 . H
 H4A  .208(3)  .670(9)  -.101(3)  .050 Uiso d . 1 . H
 H4B  .274(3)  .726(8)  -.134(3)  .050 Uiso d . 1 . H
 H5A  .242(3)  .406(9)  -.224(3)  .050 Uiso d . 1 . H
 H5B  .174(3)  .546(9)  -.237(3)  .050 Uiso d . 1 . H
 H  .031(3)  -.043(9)  -.249(3)  .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
 Cu  .0234(3)  .0223(3)  .0182(3)  -.0055(3)  .0075(2)  .0005(3)
 O1  .039(2)  .034(2)  .042(2)  -.0129(14)  .0085(13)  -.0008(13)
 O2  .0367(14)  .0271(13)  .0191(12)  -.0058(12)  .0080(10)  -.0018(11)
 O3  .0388(15)  .046(2)  .0211(13)  -.0078(13)  .0059(12)  -.0040(12)
 N1  .029(2)  .025(2)  .0207(14)  -.0036(13)  .0104(13)  -.0015(13)
 N2  .038(2)  .039(2)  .041(2)  -.005(2)  .001(2)  .007(2)
 C1  .030(2)  .037(2)  .034(2)  -.004(2)  .017(2)  .006(2)
 C2  .026(2)  .030(2)  .039(2)  -.009(2)  .011(2)  .001(2)
 C3  .027(2)  .031(2)  .031(2)  -.001(2)  .010(2)  -.005(2)
 C4  .038(2)  .024(2)  .030(2)  -.004(2)  .011(2)  .006(2)
 C5  .041(2)  .035(2)  .024(2)  -.004(2)  .008(2)  .008(2)
 C6  .026(2)  .029(2)  .024(2)  .005(2)  .0084(14)  -.005(2)
 OW1  .045(3)  .025(2)  .063(3)  .000  .020(2)  .000
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 7 1.954(2) y
 Cu O2 . 1.954(2) y
 Cu N1 7 1.987(3) y
 Cu N1 . 1.987(3) y
 O1 C3 . 1.237(4) y
 O2 C6 . 1.263(4) y
 O3 C6 . 1.239(4) y
 N1 C1 . 1.478(5) y
 N1 C4 . 1.487(5) y
 N2 C3 . 1.311(5) y
 C1 C2 . 1.515(5) y
 C2 C3 . 1.505(5) y
 C4 C5 . 1.510(5) y
 C5 C6 . 1.516(6) y