#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008194.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_2008194
loop_
_publ_author_name
'Chui, Stephen Sin Yin'
'Siu, Alvin'
'Williams, Ian D.'
_publ_section_title
;
Sodium copper(II) trimesate, [NaCu{C~6~H~3~(COO)~3~}(H~2~O)~4~]^.^2H~2~O, a
double-sheet coordination polymer with bridging aqua ligands
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              194
_journal_page_last               196
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Na Cu (C9 H3 O6)3 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C9 H11 Cu Na O10 , 2(H2 O)'
_chemical_formula_sum            'C9 H15 Cu Na O12'
_chemical_formula_weight         401.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.524(2)
_cell_length_b                   11.2210(10)
_cell_length_c                   18.410(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2778.2(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.921
_refine_ls_R_factor_obs          0.0317
_refine_ls_wR_factor_obs         0.0788
_[local]_cod_cif_authors_sg_H-M  'I 2/a'
_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               2008194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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 0.02290(10) 0.01480(10) 0.00910(10) -0.00089(8) 0.00170(7) 0.00231(7)
Na1 0.0439(5) 0.0219(4) 0.0231(4) -0.0087(4) 0.0061(4) -0.0031(3)
O1W 0.0520(10) 0.0206(7) 0.0214(7) -0.0031(7) -0.0024(6) -0.0006(5)
O2W 0.0470(10) 0.0440(10) 0.0378(9) 0.0193(8) 0.0180(8) 0.0199(8)
O1 0.0395(8) 0.0216(7) 0.0221(7) -0.0029(6) 0.0077(6) -0.0064(5)
O2 0.0229(7) 0.0240(8) 0.0211(7) 0.0015(6) 0.0008(5) -0.0015(6)
O3 0.0244(6) 0.0226(6) 0.0164(6) -0.0008(5) 0.0030(5) 0.0035(5)
O4 0.0500(10) 0.0630(10) 0.0267(8) 0.0030(10) 0.0043(8) 0.0008(8)
O11 0.0318(7) 0.0157(6) 0.0098(5) 0.0014(5) 0.0041(5) 0.0006(4)
O12 0.0458(9) 0.0143(6) 0.0193(6) 0.0034(6) 0.0108(6) 0.0038(5)
O31 0.0352(7) 0.0167(6) 0.0137(6) 0.0003(5) 0.0008(5) -0.0043(5)
O32 0.0550(10) 0.0250(7) 0.0108(6) -0.0086(7) 0.0045(6) -0.0014(5)
O51 0.0550(10) 0.0213(7) 0.0209(7) 0.0038(7) 0.0083(7) 0.0095(6)
O52 0.0550(10) 0.0148(6) 0.0292(8) -0.0021(6) 0.0218(7) -0.0024(5)
C1 0.0204(7) 0.0134(7) 0.0090(6) 0.0001(6) 0.0019(5) 0.0004(5)
C2 0.0229(8) 0.0132(7) 0.0121(7) 0.0001(6) 0.0018(6) -0.0007(5)
C3 0.0192(7) 0.0159(7) 0.0096(7) 0.0008(6) 0.0014(5) -0.0020(5)
C4 0.0215(8) 0.0170(7) 0.0099(7) 0.0002(6) 0.0023(6) 0.0002(6)
C5 0.0195(7) 0.0123(7) 0.0134(7) 0.0009(6) 0.0029(6) 0.0008(6)
C6 0.0212(8) 0.0144(7) 0.0109(7) 0.0002(6) 0.0029(6) -0.0010(5)
C10 0.0211(7) 0.0152(7) 0.0097(6) 0.0007(6) 0.0023(5) 0.0020(6)
C30 0.0230(8) 0.0178(8) 0.0122(7) -0.0027(6) 0.0029(6) -0.0032(6)
C50 0.0234(8) 0.0154(7) 0.0199(8) 0.0012(6) 0.0067(6) 0.0028(6)
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
Cu1 0.40039(2) 0.62350(2) 0.167360(10) 0.01560(7) Uani d . 1 . Cu
Na1 0.51520(7) 0.85417(8) 0.26064(5) 0.0295(2) Uani d . 1 . Na
O1W 0.36510(10) -0.03460(10) 0.45186(8) 0.0318(3) Uani d . 1 . O
H1W 0.3762 -0.0631 0.49474 0.038 Uiso d R 1 . H
H2W 0.3600 0.04070(10) 0.45491(8) 0.038 Uiso d R 1 . H
O2W 0.33420(10) 0.4644(2) 0.73120(10) 0.0419(4) Uani d . 1 . O
H3W 0.28910(10) 0.4962(2) 0.75360(10) 0.050 Uiso d R 1 . H
H4W 0.34910(10) 0.5128(2) 0.69850(10) 0.050 Uiso d R 1 . H
O1 0.45820(10) 0.44830(10) 0.11939(8) 0.0274(3) Uani d . 1 . O
H1 0.4130 0.41320(10) 0.09166(8) 0.033 Uiso d R 1 . H
H2 0.51160(10) 0.45780(10) 0.09964(8) 0.033 Uiso d R 1 . H
O2 0.25350(10) 0.60670(10) 0.16182(8) 0.0228(3) Uani d P 0.92 . O
H3 0.23000(10) 0.58320(10) 0.11961(8) 0.027 Uiso d R 1 . H
H4 0.22680(10) 0.67290(10) 0.17066(8) 0.027 Uiso d R 1 . H
O2' 0.2730(10) 0.5420(10) 0.1540(10) 0.019(3) Uiso d P 0.08 . O
O3 0.54110(10) 0.67620(10) 0.18610(7) 0.0211(3) Uani d . 1 . O
H5 0.56610(10) 0.69350(10) 0.14694(7) 0.025 Uiso d R 1 . H
H6 0.57540(10) 0.62450(10) 0.21139(7) 0.025 Uiso d R 1 . H
O4 0.68750(10) 0.7946(2) 0.30620(10) 0.0466(5) Uani d . 1 . O
H7 0.68490(10) 0.7545(2) 0.34510(10) 0.056 Uiso d R 1 . H
H8 0.70850(10) 0.7480(2) 0.27480(10) 0.056 Uiso d R 1 . H
O11 0.41080(10) 0.54480(10) 0.26411(7) 0.0190(3) Uani d . 1 . O
O12 0.38150(10) 0.72750(10) 0.30194(8) 0.0259(3) Uani d . 1 . O
O31 0.38770(10) 0.79590(10) 0.57212(7) 0.0220(3) Uani d . 1 . O
O32 0.39060(10) 0.64040(10) 0.64593(8) 0.0303(3) Uani d . 1 . O
O51 0.36580(10) 0.23660(10) 0.54920(8) 0.0320(3) Uani d . 1 . O
O52 0.36900(10) 0.19840(10) 0.43132(9) 0.0318(4) Uani d . 1 . O
C1 0.38180(10) 0.56930(10) 0.38848(9) 0.0143(3) Uani d . 1 . C
C2 0.38330(10) 0.6472(2) 0.44764(9) 0.0161(3) Uani d . 1 . C
H20 0.38710(10) 0.7317(2) 0.43994(9) 0.019 Uiso d R 1 . H
C3 0.37920(10) 0.6024(2) 0.51800(9) 0.0149(3) Uani d . 1 . C
C4 0.37420(10) 0.4800(2) 0.52882(9) 0.0161(3) Uani d . 1 . C
H40 0.37280(10) 0.4493(2) 0.57738(9) 0.019 Uiso d R 1 . H
C5 0.37100(10) 0.40140(10) 0.47016(9) 0.0150(3) Uani d . 1 . C
C6 0.37440(10) 0.4464(2) 0.39980(9) 0.0154(3) Uani d . 1 . C
H60 0.37160(10) 0.3928(2) 0.35898(9) 0.018 Uiso d R 1 . H
C10 0.39170(10) 0.6183(2) 0.31381(9) 0.0153(3) Uani d . 1 . C
C30 0.38560(10) 0.6832(2) 0.58309(9) 0.0176(3) Uani d . 1 . C
C50 0.36830(10) 0.2687(2) 0.48470(10) 0.0192(3) Uani d . 1 . C
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
Cu1 O2' . 1.94(2) y
Cu1 O31 8_564 1.9640(10) y
Cu1 O11 . 1.9800(10) y
Cu1 O2 . 1.987(2) y
Cu1 O3 . 1.9880(10) y
Cu1 O1 . 2.3240(10) y
Cu1 Na1 . 3.3910(10) y
Na1 O11 4 2.425(2) y
Na1 O1 4 2.440(2) y
Na1 O3 . 2.469(2) y
Na1 O12 . 2.482(2) y
Na1 O4 . 2.484(2) y
Na1 O32 8_564 2.560(2) y