#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011274.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_2011274
loop_
_publ_author_name
'Zeng, Xi-Rui'
'Xu, Yan'
'Xiong, Ren-Geng'
'Zhang, Li-Juan'
'You, Xiao-Zeng'
_publ_section_title
;
catena-Poly[[diaqua(isonicotinato-O,O')europium(III)]-di-\m-isonicotinato-O:O']
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e325
_journal_page_last               e326
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Eu (C6 H4 O2)3 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Eu N3 O8'
_chemical_formula_sum            'C18 H16 Eu N3 O8'
_chemical_formula_weight         554.30
_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                 92.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4860(19)
_cell_length_b                   18.974(4)
_cell_length_c                   10.759(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1934.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.903
_[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               2011274
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
Eu1 .752779(16) .510153(9) .456300(14) .01684(9) Uani d . 1 . . Eu
O1W .6382(3) .40522(14) .3657(2) .0292(6) Uani d . 1 . . O
H1 .5424 .3919 .3775 .035 Uiso d R 1 . . H
H2 .6829 .3689 .3177 .035 Uiso d R 1 . . H
O2W .8836(3) .47286(17) .2768(2) .0323(6) Uani d . 1 . . O
H3 .9648 .4527 .3000 .039 Uiso d R 1 . . H
H4 .8416 .4494 .2173 .039 Uiso d R 1 . . H
O1 1.1216(3) .38761(14) .6106(2) .0301(6) Uani d . 1 . . O
O2 .9155(3) .42765(14) .5368(2) .0291(6) Uani d . 1 . . O
O3 .6445(3) .61205(13) .5816(2) .0258(6) Uani d . 1 . . O
O4 .8466(3) .56611(15) .6481(2) .0281(6) Uani d . 1 . . O
O5 .6047(3) .46244(15) .6070(2) .0300(6) Uani d . 1 . . O
O6 .4040(2) .44150(16) .6971(2) .0314(6) Uani d D 1 . . O
N1 .7539(4) .4242(2) 1.0543(3) .0439(10) Uani d U 1 . . N
N2 .7412(5) .7223(2) 1.0056(4) .0545(11) Uani d U 1 . . N
N3 .7828(4) .20768(19) .7625(4) .0409(9) Uani d . 1 . . N
C1 .8081(6) .6612(3) .9960(4) .0591(14) Uani d U 1 . . C
H1A .8551 .6422 1.0694 .071 Uiso d R 1 . . H
C2 .8131(5) .6234(3) .8865(4) .0454(11) Uani d . 1 . . C
H2A .8674 .5808 .8827 .055 Uiso d R 1 . . H
C3 .7398(4) .6478(2) .7817(3) .0269(8) Uani d . 1 . . C
C4 .6666(4) .7107(2) .7908(4) .0331(9) Uani d . 1 . . C
H4A .6136 .7293 .7201 .040 Uiso d R 1 . . H
C5 .6728(5) .7463(2) .9032(4) .0429(11) Uani d . 1 . . C
H5A .6241 .7906 .9080 .051 Uiso d R 1 . . H
C6 .7435(4) .60703(19) .6625(3) .0229(7) Uani d . 1 . . C
C7 .7178(5) .2477(2) .6754(5) .0429(11) Uani d . 1 . . C
H7A .6220 .2362 .6511 .052 Uiso d R 1 . . H
C8 .7799(4) .3035(2) .6177(4) .0341(9) Uani d . 1 . . C
H8A .7267 .3316 .5580 .041 Uiso d R 1 . . H
C9 .9186(4) .31954(18) .6490(3) .0226(7) Uani d . 1 . . C
C10 .9890(4) .2773(2) .7360(3) .0277(8) Uani d . 1 . . C
H10A 1.0865 .2859 .7586 .033 Uiso d R 1 . . H
C11 .9168(5) .2228(2) .7900(4) .0357(9) Uani d . 1 . . C
H11A .9660 .1944 .8518 .043 Uiso d R 1 . . H
C12 .9917(4) .38275(18) .5938(3) .0214(7) Uani d . 1 . . C
C13 .6142(5) .4175(3) 1.0415(4) .0475(12) Uani d U 1 . . C
H13A .5628 .4093 1.1151 .057 Uiso d R 1 . . H
C14 .5398(4) .4212(3) .9289(3) .0384(10) Uani d . 1 . . C
H14A .4392 .4149 .9241 .046 Uiso d R 1 . . H
C15 .6128(4) .43401(19) .8225(3) .0237(7) Uani d . 1 . . C
C16 .7585(4) .4397(2) .8339(4) .0318(9) Uani d . 1 . . C
H16A .8133 .4476 .7622 .038 Uiso d R 1 . . H
C17 .8231(5) .4338(3) .9503(4) .0402(10) Uani d . 1 . . C
H17A .9241 .4368 .9575 .048 Uiso d R 1 . . H
C18 .5350(3) .44648(18) .6990(3) .0199(7) Uani d D 1 . . C
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
Eu1 .02142(13) .01718(13) .01167(12) -.00061(6) -.00198(8) .00027(6)
O1W .0269(13) .0294(15) .0314(14) -.0040(11) .0029(11) -.0126(12)
O2W .0277(14) .0491(17) .0197(13) .0032(13) -.0043(11) -.0107(13)
O1 .0249(13) .0287(14) .0365(15) -.0058(11) -.0027(11) .0085(12)
O2 .0332(14) .0249(14) .0293(14) .0050(11) .0022(11) .0088(11)
O3 .0283(13) .0263(14) .0225(13) -.0016(11) -.0039(11) -.0040(10)
O4 .0258(13) .0366(15) .0216(12) .0022(12) -.0031(10) -.0104(11)
O5 .0382(15) .0345(15) .0173(12) -.0074(13) .0001(11) .0031(12)
O6 .0273(14) .0425(16) .0239(13) -.0008(12) -.0059(11) .0059(12)
N1 .054(2) .055(3) .0217(18) .0079(17) -.0126(17) .0005(15)
N2 .076(3) .055(3) .032(2) .005(2) -.0035(19) -.020(2)
N3 .043(2) .0296(19) .051(2) -.0093(16) .0104(17) .0121(17)
C1 .079(3) .064(3) .033(2) .010(3) -.012(2) -.015(2)
C2 .060(3) .044(3) .031(2) .010(2) -.010(2) -.013(2)
C3 .0286(19) .031(2) .0216(18) -.0055(15) .0045(15) -.0086(16)
C4 .037(2) .032(2) .031(2) -.0011(17) .0019(17) -.0062(17)
C5 .051(3) .035(2) .044(2) -.001(2) .007(2) -.017(2)
C6 .0228(17) .0234(18) .0225(18) -.0053(15) .0017(15) -.0055(14)
C7 .034(2) .035(2) .059(3) -.0092(18) -.005(2) .011(2)
C8 .031(2) .030(2) .041(2) -.0033(16) -.0066(18) .0118(18)
C9 .0258(18) .0194(18) .0226(18) -.0009(14) .0015(14) .0008(14)
C10 .0272(19) .0278(19) .0278(19) -.0004(15) -.0013(15) .0053(15)
C11 .044(2) .031(2) .032(2) .0020(18) .0003(18) .0126(17)
C12 .0301(19) .0181(17) .0160(16) -.0020(14) .0015(14) -.0010(13)
C13 .054(3) .067(3) .0221(19) .004(2) -.0007(18) .0073(19)
C14 .036(2) .060(3) .0196(19) -.002(2) .0002(17) .0106(19)
C15 .0276(18) .0236(18) .0195(17) .0022(15) -.0041(14) .0014(14)
C16 .032(2) .042(2) .0218(19) .0031(18) -.0038(16) .0015(17)
C17 .034(2) .055(3) .030(2) .004(2) -.0162(18) .000(2)
C18 .0269(18) .0166(16) .0157(16) -.0006(14) -.0020(14) .0008(13)
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
Eu1 O2 . 2.338(3) yes
Eu1 O6 3_666 2.359(3) yes
Eu1 O5 . 2.370(3) yes
Eu1 O1 3_766 2.403(3) yes
Eu1 O2W . 2.445(3) yes
Eu1 O1W . 2.450(3) yes
Eu1 O4 . 2.453(2) yes
Eu1 O3 . 2.594(3) yes
O1 C12 . 1.240(4) ?
O1 Eu1 3_766 2.403(3) ?
O2 C12 . 1.259(4) ?
O3 C6 . 1.257(4) ?
O4 C6 . 1.263(4) ?
O5 C18 . 1.252(4) ?
O6 C18 . 1.245(3) ?
O6 Eu1 3_666 2.359(3) ?
N1 C17 . 1.334(5) ?
N1 C13 . 1.332(6) ?
N2 C1 . 1.329(7) ?
N2 C5 . 1.335(6) ?
N3 C11 . 1.324(6) ?
N3 C7 . 1.336(6) ?
C1 C2 . 1.381(6) ?
C2 C3 . 1.378(6) ?
C3 C4 . 1.387(6) ?
C3 C6 . 1.499(5) ?
C4 C5 . 1.385(6) ?
C7 C8 . 1.374(6) ?
C8 C9 . 1.378(5) ?
C9 C10 . 1.382(5) ?
C9 C12 . 1.519(5) ?
C10 C11 . 1.382(5) ?
C12 Eu1 3_766 3.226(3) ?
C13 C14 . 1.377(6) ?
C14 C15 . 1.385(5) ?
C15 C16 . 1.386(5) ?
C15 C18 . 1.510(4) ?
C16 C17 . 1.375(5) ?
C18 Eu1 3_666 3.244(3) ?