#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011074.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_2011074
loop_
_publ_author_name
'Harvey, Miguel'
'Baggio, Sergio'
'Suescun, Leopoldo'
'Baggio, Ricardo F.'
_publ_section_title
;
Catena-poly[[diaqua(phenanthroline-N,N')cadmium(II)-\m-(sulfato-
O:O')] and
catena-poly[[diaqua(2,9-dimethylphenanthroline-N,N')cadmium(II)-\m-
(sulfato-O:O')]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              811
_journal_page_last               813
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd (SO4 )(C12 H8 N2 )(H2 O)2 ]'
_chemical_formula_moiety         'C12 H12 Cd N2 O6 S'
_chemical_formula_sum            'C12 H12 Cd N2 O6 S'
_chemical_formula_weight         424.70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3520(10)
_cell_length_b                   20.083(2)
_cell_length_c                   6.828(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1419.5(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.987
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Cd1 .00245(2) -.159722(11) -.76384(3) .02405(11) Uani d . 1 . . Cd
S1 .01991(8) -.20778(5) -.26040(12) .02519(19) Uani d . 1 . . S
O1 .1423(3) -.23963(16) -.3174(5) .0409(7) Uani d . 1 . . O
O2 -.0697(3) -.26019(17) -.1985(6) .0501(8) Uani d . 1 . . O
O3 -.0324(3) -.17139(19) -.4291(4) .0470(9) Uani d . 1 . . O
O4 .0422(4) -.16136(15) -.0982(4) .0419(8) Uani d . 1 . . O
N1 -.1686(3) -.08368(14) -.7813(6) .0252(7) Uani d . 1 . . N
N2 .0892(3) -.05366(15) -.7541(5) .0257(7) Uani d . 1 . . N
C1 -.2948(3) -.09817(19) -.7861(8) .0327(9) Uani d . 1 . . C
H1B -.3202 -.1426 -.7830 .039 Uiso d R 1 . . H
C2 -.3898(4) -.0490(2) -.7953(8) .0359(9) Uani d . 1 . . C
H2B -.4767 -.0606 -.7999 .043 Uiso d R 1 . . H
C3 -.3546(4) .01590(19) -.7972(7) .0347(9) Uani d . 1 . . C
H3A -.4175 .0490 -.8007 .042 Uiso d R 1 . . H
C4 -.2238(4) .03368(19) -.7927(7) .0280(8) Uani d . 1 . . C
C5 -.1811(4) .10127(19) -.7965(9) .0388(11) Uani d . 1 . . C
H5A -.2415 .1355 -.8027 .047 Uiso d R 1 . . H
C6 -.0535(4) .11604(19) -.7910(9) .0432(11) Uani d . 1 . . C
H6A -.0272 .1602 -.7989 .052 Uiso d R 1 . . H
C7 .0422(4) .06442(18) -.7737(7) .0319(8) Uani d . 1 . . C
C8 .1749(4) .0772(2) -.7581(8) .0413(12) Uani d . 1 . . C
H8A .2049 .1209 -.7590 .050 Uiso d R 1 . . H
C9 .2593(4) .0267(2) -.7393(8) .0442(12) Uani d . 1 . . C
H9A .3473 .0351 -.7272 .053 Uiso d R 1 . . H
C10 .2135(4) -.0386(2) -.7399(7) .0363(10) Uani d . 1 . . C
H10A .2730 -.0731 -.7299 .044 Uiso d R 1 . . H
C11 .0024(3) -.00271(18) -.7717(5) .0251(7) Uani d . 1 . . C
C12 -.1329(3) -.01841(17) -.7838(6) .0242(7) Uani d . 1 . . C
O1W .1878(4) -.2119(3) -.6906(6) .0729(15) Uani d D 1 . . O
O2W -.1186(3) -.25042(16) -.8191(5) .0344(7) Uani d D 1 . . O
H1WA .176(6) -.220(3) -.581(6) .081(7) Uiso d D 1 . . H
H2WA -.110(5) -.251(3) -.930(5) .085(7) Uiso d D 1 . . H
H1WB .261(4) -.214(4) -.712(11) .145(11) Uiso d D 1 . . H
H2WB -.188(4) -.247(3) -.788(8) .064(8) Uiso d 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 .02613(16) .02383(15) .02220(15) .00383(9) .00111(16) .00124(9)
S1 .0219(3) .0349(4) .0188(4) .0027(3) -.0004(4) .0013(3)
O1 .0327(14) .0526(18) .0373(17) .0194(13) .0014(14) .0078(16)
O2 .0433(16) .068(2) .0385(17) -.0281(16) -.0010(16) -.0028(19)
O3 .0454(17) .074(2) .0221(14) .0358(17) .0046(13) .0077(14)
O4 .0631(19) .0382(16) .0246(15) -.0144(16) .0099(15) -.0022(13)
N1 .0235(14) .0236(14) .0284(17) -.0004(10) -.0003(16) .0048(14)
N2 .0244(13) .0285(14) .0241(17) .0014(11) .0001(14) -.0010(14)
C1 .0265(17) .0313(18) .040(2) -.0040(14) -.005(2) .001(2)
C2 .0227(16) .043(2) .042(2) -.0005(16) -.002(2) .005(2)
C3 .0314(18) .0328(19) .040(2) .0088(15) -.001(2) .003(2)
C4 .0297(17) .0248(17) .030(2) .0048(14) -.0006(18) .0009(17)
C5 .043(2) .0215(16) .051(3) .0048(16) -.007(3) .001(2)
C6 .044(2) .0222(18) .063(3) -.0014(17) -.005(3) -.002(2)
C7 .0347(18) .0255(18) .035(2) -.0034(15) .0019(19) -.0026(16)
C8 .038(2) .038(2) .049(3) -.0120(17) .005(2) -.007(3)
C9 .0254(16) .055(3) .052(3) -.0091(17) -.001(2) .000(3)
C10 .0287(17) .038(2) .043(3) .0012(14) .002(2) -.004(2)
C11 .0263(16) .0253(15) .0238(15) -.0022(13) -.005(2) .0007(12)
C12 .0239(15) .0252(16) .0236(17) .0027(13) .0007(16) -.0007(17)
O1W .0479(19) .132(4) .039(2) .054(2) .0205(18) .038(3)
O2W .0337(13) .0365(14) .0329(16) -.0046(12) .0084(14) .0007(15)
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 O1W . 2.243(3) y
Cd1 O2W . 2.243(3) y
Cd1 N2 . 2.312(3) y
Cd1 O4 1_554 2.320(3) y
Cd1 O3 . 2.326(3) y
Cd1 N1 . 2.341(3) y
S1 O2 . 1.466(3) y
S1 O4 . 1.466(3) y
S1 O3 . 1.468(3) y
S1 O1 . 1.472(3) y
N1 C1 . 1.339(4) n
N1 C12 . 1.362(4) n
N2 C10 . 1.326(5) n
N2 C11 . 1.367(4) n
C1 C2 . 1.395(5) n
C2 C3 . 1.354(6) n
C3 C4 . 1.400(5) n
C4 C12 . 1.409(5) n
C4 C5 . 1.428(5) n
C5 C6 . 1.354(6) n
C6 C7 . 1.439(6) n
C7 C8 . 1.402(5) n
C7 C11 . 1.410(5) n
C8 C9 . 1.345(6) n
C9 C10 . 1.395(6) n
C11 C12 . 1.438(4) n