#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008513.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_2008513 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 710 _journal_page_last 712 _publ_section_title ; Polymeric aqua-1\kO-bis[\m-(R,R)-tartrato-1\k^2^O^1^,O^2^:2\k^2^O^3^,O^4^]dicadmium(II) trihydrate ; loop_ _publ_author_name "Gonz\'alez-Silgo, Cristina" "Gonz\'alez-Platas, Javier" "Ruiz-P\'erez, Catalina" "L\'opez, Trinidad" 'Torres, Manuel Eulalio' _chemical_formula_moiety 'C8 H10 Cd2 O13, 3H2 O' _chemical_formula_sum 'C8 H16 Cd2 O16' _chemical_formula_iupac '[Cd2 (C4 H4 O6 )2 (H2 O)], 3H2 O' _chemical_formula_weight 593.00 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 7.654(2) _cell_length_b 11.578(2) _cell_length_c 17.771(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1574.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.501 _diffrn_ambient_temperature 293(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 -.08849(3) -.75470(2) -.394717(12) .02070(7) Uani d . 1 . . Cd Cd2 -.21974(3) -.26052(2) -.381932(12) .02024(7) Uani d . 1 . . Cd O1 .0578(4) -.7050(2) -.28668(17) .0282(5) Uani d . 1 . . O O2 .0467(4) -.6276(2) -.17186(16) .0266(5) Uani d . 1 . . O O3 -.2611(3) -.6360(2) -.32096(14) .0223(5) Uani d . 1 . . O H3O -.3665 -.6238 -.3231 .054(9) Uiso calc R 1 . . H O4 -.0881(3) -.4259(2) -.32030(14) .0199(4) Uani d . 1 . . O H4O -.0988 -.4747 -.3535 .054(9) Uiso calc R 1 . . H O5 -.4062(4) -.3302(3) -.29878(17) .0284(6) Uani d . 1 . . O O6 -.4608(5) -.4453(4) -.2017(2) .0495(10) Uani d . 1 . . O O7 -.2784(4) -.7300(2) -.48751(15) .0297(6) Uani d . 1 . . O O8 -.3845(4) -.6195(3) -.57847(18) .0375(8) Uani d . 1 . . O O9 -.0330(3) -.5701(2) -.45131(15) .0237(5) Uani d . 1 . . O H9O .0726 -.5692 -.4590 .054(9) Uiso calc R 1 . . H O10 -.3102(4) -.4059(3) -.47050(18) .0310(6) Uani d . 1 . . O H10O -.4064 -.4319 -.4817 .054(9) Uiso calc R 1 . . H O11 -.0349(4) -.2654(3) -.48013(16) .0339(6) Uani d . 1 . . O O12 .0744(5) -.3609(3) -.57841(18) .0369(7) Uani d . 1 . . O O1W -.2193(5) -.9117(3) -.3448(3) .0489(10) Uani d . 1 . . O O2W -.7460(6) -.3415(5) -.3491(3) .0758(16) Uani d . 1 . . O O3W .5947(6) -.1525(6) -.1595(3) .091(2) Uani d . 1 . . O O4W -.3168(8) -.0058(5) -.0389(4) .0776(16) Uani d . 1 . . O C1 -.0164(5) -.6473(3) -.2364(2) .0197(6) Uani d . 1 . . C C2 -.1951(4) -.5939(3) -.25219(19) .0188(6) Uani d . 1 . . C H2 -.2755 -.6156 -.2117 .041(8) Uiso calc R 1 . . H C3 -.1826(5) -.4613(3) -.25546(17) .0181(6) Uani d . 1 . . C H3 -.1181 -.4352 -.2110 .041(8) Uiso calc R 1 . . H C4 -.3652(5) -.4087(3) -.2523(2) .0227(7) Uani d . 1 . . C C5 -.2741(5) -.6417(3) -.52839(19) .0220(6) Uani d . 1 . . C C6 -.1234(5) -.5546(3) -.52066(19) .0196(6) Uani d . 1 . . C H6 -.0405 -.5692 -.5616 .041(8) Uiso calc R 1 . . H C7 -.1888(5) -.4316(3) -.5287(2) .0210(6) Uani d . 1 . . C H7 -.2495 -.4250 -.5770 .041(8) Uiso calc R 1 . . H C8 -.0378(5) -.3450(3) -.5282(2) .0246(7) Uani 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 Cd1 .02001(10) .02005(11) .02204(11) .00320(8) -.00193(7) -.00032(9) Cd2 .02198(11) .01992(10) .01883(10) -.00173(9) -.00161(7) .00031(8) O1 .0197(12) .0300(12) .0348(14) .0073(10) -.0071(10) -.0054(11) O2 .0295(13) .0260(12) .0244(13) .0030(10) -.0116(11) .0013(10) O3 .0128(10) .0318(12) .0222(11) .0034(9) -.0050(9) -.0066(9) O4 .0172(10) .0241(11) .0184(11) -.0008(9) .0029(9) .0023(9) O5 .0196(12) .0339(14) .0317(14) .0062(10) .0007(11) .0105(11) O6 .0347(17) .063(2) .051(2) .0216(17) .0273(16) .0281(18) O7 .0312(13) .0267(13) .0312(12) -.0101(11) -.0111(10) .0073(10) O8 .0392(17) .0399(16) .0335(15) -.0187(13) -.0231(13) .0114(12) O9 .0167(11) .0281(12) .0262(12) -.0045(9) -.0088(10) .0041(10) O10 .0190(12) .0347(14) .0393(15) -.0073(10) .0087(11) -.0146(12) O11 .0346(13) .0358(15) .0312(12) -.0166(13) .0098(11) -.0103(13) O12 .0438(17) .0320(14) .0349(15) -.0119(13) .0209(14) -.0048(12) O1W .0269(15) .0285(14) .091(3) .0025(13) .0202(19) .0163(16) O2W .044(2) .091(4) .092(4) .013(2) -.029(2) -.028(3) O3W .0266(19) .155(6) .092(4) .027(3) -.008(2) -.058(4) O4W .077(4) .075(3) .081(4) -.010(3) -.023(3) .008(3) C1 .0189(14) .0164(13) .0239(15) -.0013(11) -.0042(12) .0028(11) C2 .0144(13) .0235(15) .0184(13) .0002(11) -.0005(11) .0010(11) C3 .0194(15) .0215(14) .0133(12) .0030(11) .0001(10) -.0004(11) C4 .0172(15) .0268(16) .0242(15) .0064(12) .0043(12) .0009(13) C5 .0196(14) .0264(15) .0200(14) -.0053(13) -.0020(12) -.0005(12) C6 .0210(15) .0211(14) .0166(13) -.0040(12) -.0002(11) .0002(11) C7 .0208(15) .0227(14) .0195(14) -.0035(12) -.0017(12) -.0014(11) C8 .0284(17) .0257(15) .0199(15) -.0067(14) .0006(13) .0012(12) 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 O8 3_534 2.188(3) yes Cd1 O7 . 2.217(3) yes Cd1 O1W . 2.257(3) yes Cd1 O1 . 2.296(3) yes Cd1 O3 . 2.314(2) yes Cd1 O9 . 2.400(3) yes Cd2 O5 . 2.207(3) yes Cd2 O12 3_444 2.226(3) yes Cd2 O2 4_554 2.244(3) yes Cd2 O11 . 2.247(3) yes Cd2 O10 . 2.406(3) yes Cd2 O4 . 2.425(3) yes O1 C1 . 1.253(5) ? O2 C1 . 1.265(4) ? O2 Cd2 4_544 2.244(3) ? O3 C2 . 1.409(4) ? O3 H3O . .8200 ? O4 C3 . 1.421(4) ? O4 H4O . .8200 ? O5 C4 . 1.268(5) ? O6 C4 . 1.234(5) ? O7 C5 . 1.255(4) ? O8 C5 . 1.253(4) ? O8 Cd1 3_434 2.188(3) ? O9 C6 . 1.425(4) ? O9 H9O . .8200 ? O10 C7 . 1.422(4) ? O10 H10O . .8200 ? O11 C8 . 1.257(5) ? O12 C8 . 1.252(5) ? O12 Cd2 3_544 2.226(3) ? C1 C2 . 1.527(5) ? C2 C3 . 1.539(5) ? C2 H2 . .9800 ? C3 C4 . 1.526(5) ? C3 H3 . .9800 ? C5 C6 . 1.538(5) ? C6 C7 . 1.516(5) ? C6 H6 . .9800 ? C7 C8 . 1.530(5) ? C7 H7 . .9800 ? _cod_database_code 2008513