#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202303.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_2202303
loop_
_publ_author_name
'Jiang, Ya-Qi'
'Xie, Zhao-Xiong'
'Ng, Seik Weng'
_publ_section_title
;
A two-dimensional coordination polymer,
\m-1,3-benzenedicarboxylato-\m-ethylenediamine-zinc(II) trihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m947
_journal_page_last               m949
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C2 H8 N2)] , 3H2 O'
_chemical_formula_moiety         'C10 H12 N2 O4 Zn , 3H2 O'
_chemical_formula_sum            'C10 H18 N2 O7 Zn'
_chemical_formula_weight         343.65
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.5490(10)
_cell_angle_beta                 88.4040(10)
_cell_angle_gamma                89.0260(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6038(4)
_cell_length_b                   10.2066(7)
_cell_length_c                   12.2719(8)
_cell_measurement_temperature    298(2)
_cell_volume                     699.44(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.632
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2202303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 0.25154(4) 0.52838(2) 0.72784(2) 0.02699(9) Uani d . 1 . . Zn
O1 0.0498(3) 0.38117(13) 0.68876(12) 0.0305(3) Uani d . 1 . . O
O2 0.3631(3) 0.26901(14) 0.75111(14) 0.0383(4) Uani d . 1 . . O
O3 0.3557(3) -0.22553(14) 0.74451(14) 0.0400(4) Uani d . 1 . . O
O4 0.0454(3) -0.31818(13) 0.67852(13) 0.0351(4) Uani d . 1 . . O
O1W 1.0037(3) 0.27931(16) 0.99905(16) 0.0460(4) Uani d D 1 . . O
H1W1 1.103(4) 0.229(2) 1.0322(19) 0.055 Uiso d D 1 . . H
H1W2 0.913(4) 0.237(2) 0.9624(19) 0.055 Uiso d D 1 . . H
O2W 0.6456(4) 0.14200(18) 0.90620(16) 0.0511(5) Uani d D 1 . . O
H2W1 0.564(4) 0.177(2) 0.8558(16) 0.061 Uiso d D 1 . . H
H2W2 0.668(5) 0.0616(11) 0.901(2) 0.061 Uiso d D 1 . . H
O3W 0.6308(3) -0.12905(19) 0.90194(16) 0.0507(5) Uani d D 1 . . O
H3W1 0.560(4) -0.147(3) 0.8455(12) 0.061 Uiso d D 1 . . H
H3W2 0.537(4) -0.139(3) 0.9574(12) 0.061 Uiso d D 1 . . H
N1 0.5721(3) 0.52978(17) 0.64547(15) 0.0273(4) Uani d D 1 . . N
H1N1 0.644(4) 0.4561(11) 0.6614(18) 0.038(7) Uiso d D 1 . . H
H1N2 0.657(4) 0.5904(15) 0.668(2) 0.054(8) Uiso d D 1 . . H
N2 0.2637(3) 0.51169(17) 0.89188(15) 0.0279(4) Uani d D 1 . . N
H2N1 0.189(3) 0.4413(11) 0.9140(16) 0.028(6) Uiso d D 1 . . H
H2N2 0.188(3) 0.5765(12) 0.9166(16) 0.024(6) Uiso d D 1 . . H
C1 0.1634(4) 0.27343(19) 0.71032(17) 0.0266(4) Uani d . 1 . . C
C2 0.0471(4) 0.15051(19) 0.68089(17) 0.0264(4) Uani d . 1 . . C
C3 -0.1633(4) 0.1589(2) 0.62465(19) 0.0340(5) Uani d . 1 . . C
H3 -0.2320 0.2409 0.6059 0.041 Uiso calc R 1 . . H
C4 -0.2725(4) 0.0472(2) 0.5961(2) 0.0397(6) Uani d . 1 . . C
H4 -0.4155 0.0540 0.5593 0.048 Uiso calc R 1 . . H
C5 -0.1712(4) -0.0742(2) 0.62178(19) 0.0336(5) Uani d . 1 . . C
H5 -0.2452 -0.1493 0.6018 0.040 Uiso calc R 1 . . H
C6 0.0411(4) -0.08531(19) 0.67743(17) 0.0277(5) Uani d . 1 . . C
C7 0.1486(4) 0.02747(19) 0.70688(17) 0.0277(5) Uani d . 1 . . C
H7 0.2905 0.0206 0.7446 0.033 Uiso calc R 1 . . H
C8 0.1567(4) -0.21669(19) 0.70286(17) 0.0287(5) Uani d . 1 . . C
C9 0.5758(4) 0.5492(2) 0.52491(17) 0.0353(5) Uani d . 1 . . C
H9a 0.7389 0.5412 0.4974 0.042 Uiso calc R 1 . . H
H9b 0.5181 0.6372 0.5031 0.042 Uiso calc R 1 . . H
C10 0.5030(4) 0.5062(2) 0.93840(17) 0.0323(5) Uani d . 1 . . C
H10a 0.5879 0.5852 0.9128 0.039 Uiso calc R 1 . . H
H10b 0.5909 0.4317 0.9120 0.039 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
Zn1 0.03038(15) 0.02352(13) 0.02750(15) -0.00196(9) -0.00439(10) -0.00310(9)
O1 0.0341(8) 0.0179(7) 0.0402(9) 0.0008(6) -0.0076(7) -0.0039(6)
O2 0.0369(9) 0.0250(8) 0.0541(11) -0.0006(6) -0.0149(8) -0.0051(7)
O3 0.0401(10) 0.0238(8) 0.0570(11) 0.0001(7) -0.0135(8) -0.0043(7)
O4 0.0400(9) 0.0182(7) 0.0478(10) -0.0026(6) -0.0095(8) -0.0035(7)
O1W 0.0411(11) 0.0370(9) 0.0606(13) -0.0005(8) -0.0054(9) -0.0062(9)
O2W 0.0609(12) 0.0398(10) 0.0530(12) -0.0008(9) -0.0200(10) 0.0003(9)
O3W 0.0595(13) 0.0490(11) 0.0448(11) -0.0003(9) -0.0132(9) -0.0066(9)
N1 0.0299(10) 0.0251(9) 0.0274(10) -0.0014(8) -0.0051(8) -0.0037(7)
N2 0.0329(10) 0.0238(9) 0.0275(10) -0.0021(8) -0.0025(8) -0.0031(7)
C1 0.0320(12) 0.0211(10) 0.0269(11) -0.0019(8) 0.0012(9) -0.0031(8)
C2 0.0306(11) 0.0205(10) 0.0283(11) -0.0019(8) 0.0014(9) -0.0041(8)
C3 0.0355(12) 0.0234(10) 0.0442(14) 0.0031(9) -0.0080(10) -0.0073(9)
C4 0.0352(13) 0.0328(12) 0.0527(16) 0.0001(10) -0.0154(11) -0.0083(11)
C5 0.0345(12) 0.0230(10) 0.0445(14) -0.0058(9) -0.0036(10) -0.0087(9)
C6 0.0326(12) 0.0188(10) 0.0314(12) -0.0019(8) 0.0037(9) -0.0018(8)
C7 0.0287(11) 0.0227(10) 0.0321(12) -0.0021(8) -0.0033(9) -0.0029(8)
C8 0.0367(12) 0.0191(10) 0.0303(12) -0.0021(8) 0.0003(10) -0.0014(8)
C9 0.0413(13) 0.0365(13) 0.0284(12) -0.0089(10) -0.0022(10) -0.0016(10)
C10 0.0354(12) 0.0322(11) 0.0296(12) -0.0017(9) -0.0046(10) -0.0020(9)
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
Zn1 O1 . 1.9913(13) yes
Zn1 O4 1_565 1.9959(15) yes
Zn1 N2 . 2.0100(18) yes
Zn1 N1 . 2.0364(18) yes
Zn1 O3 1_565 2.6130(15) yes
Zn1 O2 . 2.7049(15) yes
O1 C1 . 1.275(2) no
O2 C1 . 1.237(2) no
O3 C8 . 1.239(3) no
O4 C8 . 1.277(2) no
O1W H1W1 . 0.84(2) no
O1W H1W2 . 0.84(2) no
O2W H2W1 . 0.83(2) no
O2W H2W2 . 0.830(10) no
O3W H3W1 . 0.840(10) no
O3W H3W2 . 0.850(10) no
N1 C9 . 1.477(3) no
N1 H1N1 . 0.860(10) no
N1 H1N2 . 0.85(2) no
N2 C10 . 1.470(3) no
N2 H2N1 . 0.860(10) no
N2 H2N2 . 0.850(10) no
C1 C2 . 1.497(3) no
C2 C3 . 1.381(3) no
C2 C7 . 1.388(3) no
C3 C4 . 1.377(3) no
C3 H3 . 0.93 no
C4 C5 . 1.372(3) no
C4 H4 . 0.93 no
C5 C6 . 1.387(3) no
C5 H5 . 0.93 no
C6 C7 . 1.385(3) no
C6 C8 . 1.494(3) no
C7 H7 . 0.93 no
C9 C9 2_666 1.502(4) no
C9 H9a . 0.97 no
C9 H9b . 0.97 no
C10 C10 2_667 1.507(4) no
C10 H10a . 0.97 no
C10 H10b . 0.97 no