#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200246.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_2200246
loop_
_publ_author_name
'Skakle, J. M. S.'
'Foreman, M. R. St J.'
'Plater, M. J.'
'Griffin, C.'
_publ_section_title
;
Poly[[diaquacadmium(II)]-\m^3^-(1-carboxybenzene-3,5-dicarboxylato)]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m85
_journal_page_last               m87
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cd (C9 H4 O6) (H2 O)2]'
_chemical_formula_moiety         'C9 H8 Cd O8'
_chemical_formula_sum            'C9 H8 Cd O8'
_chemical_formula_weight         356.55
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7328(9)
_cell_length_b                   9.1088(4)
_cell_length_c                   13.3636(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2123.12(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.225
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200246
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'
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
Cd1 .687943(8) .596639(15) .306263(13) .02501(6) Uani d . 1 . . Cd
O1 .57508(9) .71297(17) .19291(15) .0338(4) Uani d . 1 . . O
O2 .66510(10) .87374(18) .28706(15) .0305(4) Uani d . 1 . . O
C1 .59721(11) .8448(2) .21845(17) .0203(4) Uani d . 1 . . C
C2 .54019(11) .9647(2) .16342(16) .0173(3) Uani d . 1 . . C
C3 .56389(11) 1.1099(2) .18466(17) .0191(4) Uani d . 1 . . C
H3 .6149 1.1316 .2336 .023 Uiso calc R 1 . . H
C4 .51184(11) 1.2232(2) .13320(17) .0193(4) Uani d . 1 . . C
O3 .61022(11) 1.39649(16) .22526(19) .0408(5) Uani d . 1 . . O
O4 .49129(10) 1.47841(19) .11398(18) .0431(5) Uani d . 1 . . O
H4 .513(2) 1.570(3) .133(3) .042(9) Uiso d . 1 . . H
C5 .54226(12) 1.3750(2) .16124(19) .0234(4) Uani d . 1 . . C
C6 .43503(11) 1.1925(2) .06043(16) .0203(4) Uani d . 1 . . C
H6 .4002 1.2686 .0272 .024 Uiso calc R 1 . . H
C7 .41071(11) 1.0468(2) .03777(16) .0185(3) Uani d . 1 . . C
C8 .32913(11) 1.0101(2) -.04461(16) .0209(4) Uani d . 1 . . C
O5 .27966(10) 1.10853(18) -.08861(17) .0346(4) Uani d . 1 . . O
O6 .31282(10) .87555(18) -.07048(14) .0280(3) Uiso d . 1 . . O
C9 .46349(11) .9333(2) .08902(16) .0188(4) Uani d . 1 . . C
H9 .4474 .8362 .0735 .023 Uiso calc R 1 . . H
O7 .72039(12) .5924(2) .15562(19) .0340(4) Uani d . 1 . . O
H7A .751(3) .539(5) .170(3) .078(15) Uiso d . 1 . . H
H7B .725(3) .659(5) .146(3) .062(14) Uiso d . 1 . . H
O8 .65948(14) .6168(2) .4548(2) .0390(5) Uani d . 1 . . O
H8A .668(2) .693(5) .485(3) .073(14) Uiso d . 1 . . H
H8B .672(3) .562(5) .492(4) .080(17) 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
Cd1 .01422(8) .01641(8) .03118(10) .00101(5) -.00043(6) -.00069(5)
O1 .0226(8) .0121(7) .0469(10) .0001(6) -.0005(7) -.0002(6)
O2 .0162(7) .0202(7) .0415(9) .0020(6) .0021(6) .0032(6)
C1 .0176(9) .0151(8) .0248(9) .0012(7) .0071(8) .0019(7)
C2 .0152(8) .0118(8) .0225(9) .0016(6) .0068(7) .0003(6)
C3 .0140(8) .0139(8) .0245(9) -.0007(6) .0048(7) -.0012(6)
C4 .0168(8) .0139(8) .0231(9) -.0013(7) .0058(7) -.0002(7)
O3 .0186(8) .0150(8) .0616(12) -.0029(6) -.0038(8) -.0045(7)
O4 .0193(8) .0146(8) .0678(13) .0007(6) -.0027(8) -.0008(8)
C5 .0179(9) .0137(8) .0299(10) -.0005(7) .0039(8) -.0017(7)
C6 .0161(8) .0150(8) .0233(9) -.0002(6) .0038(7) -.0005(7)
C7 .0133(8) .0166(8) .0200(8) -.0019(7) .0032(7) .0000(7)
C8 .0149(8) .0208(9) .0211(9) -.0020(7) .0035(7) .0021(7)
O5 .0155(7) .0248(8) .0448(10) .0017(6) -.0014(7) .0045(7)
C9 .0162(8) .0162(8) .0205(9) -.0025(6) .0056(7) -.0010(7)
O7 .0289(10) .0263(10) .0402(10) .0034(8) .0106(8) .0031(8)
O8 .0448(12) .0270(10) .0433(11) -.0046(8) .0190(10) -.0043(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
Cd1 O1 . 2.2851(15) yes
Cd1 O2 . 2.5557(16) yes
Cd1 O3 1_545 2.3011(16) yes
Cd1 O5 8_566 2.5225(17) yes
Cd1 O6 8_566 2.2479(18) yes
Cd1 O7 . 2.381(2) yes
Cd1 O8 . 2.309(2) yes
C1 O1 . 1.269(2) yes
C1 O2 . 1.247(3) yes
C5 O3 . 1.223(3) yes
C5 O4 . 1.305(3) yes
C8 O5 . 1.251(2) yes
C8 O6 . 1.273(2) yes
C1 C2 . 1.492(3) ?
C3 C4 . 1.390(3) ?
C3 H3 . .9300 ?
C4 C6 . 1.394(3) ?
C4 C5 . 1.484(3) ?
O3 Cd1 1_565 2.3010(16) ?
O4 H4 . .92(3) ?
C6 C7 . 1.396(3) ?
C6 H6 . .9300 ?
C7 C9 . 1.398(3) ?
C7 C8 . 1.503(3) ?
O5 Cd1 8_465 2.5225(17) ?
O6 Cd1 8_465 2.2479(17) ?
C9 H9 . .9300 ?
O7 H7A . .73(5) ?
O7 H7B . .63(4) ?
O8 H8A . .78(4) ?
O8 H8B . .66(4) ?