#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012127.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_2012127
loop_
_publ_author_name
'Maniukiewicz, Waldemar'
'Bukowska-Strzy\.zewska, Maria'
_publ_section_title
;
catena-Poly[aqua copper(II)-\m-(1-oxido-N-naphthylideneglycinato-O,N,O':O')]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              889
_journal_page_last               890
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H11 Cu N O4'
_chemical_formula_structural     '[Cu (C13 H9 N O3) (H2 O)]'
_chemical_formula_sum            'C13 H11 Cu N O4'
_chemical_formula_weight         308.78
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0430(10)
_cell_length_b                   28.741(6)
_cell_length_c                   5.9400(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1171.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      1.70(2)
_[local]_cod_cif_authors_sg_H-M  'C 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               2012127
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
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
Cu1 .0227(2) .0399(2) .0315(2) -.0032(3) .0073(2) -.0058(3)
O1 .0256(14) .0389(16) .0430(19) -.0040(12) .0095(13) -.0084(14)
O2 .0240(13) .0460(17) .0248(13) -.0009(12) .0045(11) -.0037(13)
O3 .0217(12) .0434(17) .0352(16) -.0005(11) .0019(12) -.0094(14)
O4 .0267(14) .066(2) .0378(18) .0039(15) .0097(13) -.0065(17)
N1 .0244(15) .0334(17) .0332(18) -.0020(13) .0047(14) .0007(15)
C1 .033(2) .0291(18) .034(2) .0020(16) .0074(19) .0023(18)
C2 .0309(19) .0306(19) .0306(19) .0036(15) .0056(16) -.0005(16)
C3 .037(2) .040(2) .041(2) .0041(19) .013(2) -.007(2)
C4 .044(3) .047(3) .038(3) .010(2) .010(2) -.003(2)
C5 .071(4) .040(3) .043(3) .004(3) .009(3) -.008(2)
C6 .090(5) .045(3) .047(3) -.010(3) .012(3) -.014(3)
C7 .070(4) .047(3) .054(3) -.021(3) .002(3) -.008(3)
C8 .054(3) .043(3) .046(3) -.011(2) .009(2) -.005(2)
C9 .042(2) .0288(19) .038(2) .0022(17) .0041(19) -.0026(18)
C10 .051(3) .031(2) .034(2) .0069(18) .007(2) .0002(18)
C11 .0276(18) .0307(19) .043(2) -.0022(15) .0040(17) -.0010(18)
C12 .0244(17) .042(2) .037(2) .0000(15) .0080(16) -.0039(18)
C13 .0229(17) .039(2) .031(2) .0056(15) .0026(15) .0032(17)
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_occupancy
_atom_site_type_symbol
Cu1 .78545(10) .04439(2) .16419(11) .03120(10) Uani 1.000 Cu
O1 .6529(4) .07120(12) .3798(7) .0356(10) Uani 1.000 O
O2 .9124(4) .02549(12) -.0812(5) .0318(8) Uani 1.000 O
O3 .5508(4) .00809(12) .0488(6) .0342(9) Uani 1.000 O
O4 1.1968(5) .03206(15) -.1836(7) .0431(10) Uani 1.000 O
N1 1.0062(5) .08349(13) .2684(7) .0306(10) Uani 1.000 N
C1 .8936(7) .12650(15) .5623(9) .0321(11) Uani 1.000 C
C2 .7151(6) .10279(14) .5372(8) .0309(11) Uani 1.000 C
C3 .5913(7) .11218(17) .6897(10) .0387(12) Uani 1.000 C
C4 .6414(8) .14404(19) .8592(10) .0429(17) Uani 1.000 C
C5 .8680(10) .20232(19) 1.0722(11) .0519(19) Uani 1.000 C
C6 1.0379(12) .2264(2) 1.1062(12) .061(2) Uani 1.000 C
C7 1.1644(11) .2190(2) .9593(12) .0589(19) Uani 1.000 C
C8 1.1204(9) .18765(19) .7809(11) .0480(17) Uani 1.000 C
C9 .9443(7) .16155(15) .7420(9) .0371(11) Uani 1.000 C
C10 .8171(8) .16992(16) .8902(9) .0391(14) Uani 1.000 C
C11 1.0290(6) .11513(15) .4238(9) .0344(11) Uani 1.000 C
C12 1.1575(6) .07450(17) .1417(9) .0343(11) Uani 1.000 C
C13 1.0858(6) .04143(15) -.0556(8) .0315(11) Uani 1.000 C
H2A .43784 .02350 -.04170 .0513 Uiso 1.000 H
H2B .59054 -.01480 -.04970 .0513 Uiso 1.000 H
H3 .47417 .09617 .67253 .0579 Uiso 1.000 H
H4 .55871 .14921 .95856 .0643 Uiso 1.000 H
H5 .78401 .20727 1.17025 .0782 Uiso 1.000 H
H6 1.06997 .24767 1.22678 .0920 Uiso 1.000 H
H7 1.28042 .23566 .98276 .0881 Uiso 1.000 H
H8 1.20642 .18341 .68467 .0718 Uiso 1.000 H
H11 1.14382 .13228 .44893 .0513 Uiso 1.000 H
H12A 1.27101 .06133 .24579 .0517 Uiso 1.000 H
H12B 1.19616 .10358 .08223 .0517 Uiso 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . . 1.909(4) yes
Cu1 O2 . . 1.951(3) yes
Cu1 O3 . . 1.944(3) yes
Cu1 N1 . . 1.905(4) yes
Cu1 O2 . 2_555 2.551(3) yes
O1 C2 . . 1.306(6) yes
O2 C13 . . 1.281(5) yes
O4 C13 . . 1.237(6) yes
O3 H2A . . .9617 no
O3 H2B . . .9631 no
N1 C12 . . 1.460(6) yes
N1 C11 . . 1.280(6) yes
C1 C9 . . 1.452(7) no
C1 C11 . . 1.431(7) no
C1 C2 . . 1.408(7) no
C2 C3 . . 1.418(7) no
C3 C4 . . 1.348(8) no
C4 C10 . . 1.420(8) no
C5 C10 . . 1.410(8) no
C5 C6 . . 1.357(10) no
C6 C7 . . 1.397(11) no
C7 C8 . . 1.372(9) no
C8 C9 . . 1.423(8) no
C9 C10 . . 1.411(8) no
C12 C13 . . 1.505(7) no
C3 H3 . . .9299 no
C4 H4 . . .9300 no
C5 H5 . . .9301 no
C6 H6 . . .9299 no
C7 H7 . . .9300 no
C8 H8 . . .9301 no
C11 H11 . . .9299 no
C12 H12A . . .9702 no
C12 H12B . . .9700 no