#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010653.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_2010653 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 163 _journal_page_last 164 _publ_section_title ; Hexaaquabis(dimethylsulphoxide)yttrium(III) trichloride ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Kristiansson, Olof' 'Lindqvist-Reis, Patric' _chemical_name_common ; Hexaaquabis(dimethylsulphoxide)yttrium(III) Chloride ; _chemical_formula_moiety 'C4 H24 O8 S2 Y 3+, 3Cl-' _chemical_formula_sum 'C4 H24 Cl3 O8 S2 Y1' _chemical_formula_iupac '[Y(C2 H6 OS)2 (H2 O)6 ]Cl3 ' _chemical_formula_weight 459.61 _symmetry_cell_setting monoclinic 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' _cell_length_a 8.7942(11) _cell_length_b 12.3337(15) _cell_length_c 17.291(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.201(2) _cell_angle_gamma 90.00 _cell_volume 1839.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_meas 1.658 _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 Y1 .75788(5) .57626(3) .14854(2) .02824(13) Uani d . 1 . . Y S1 .77629(17) .47428(12) .34419(8) .0456(5) Uani d P .843(3) . . S S1A .6862(9) .5642(6) .3411(4) .044(3) Uani d P .157(3) . . S S2 .71144(16) .27436(10) .13828(8) .0375(5) Uani d P .865(4) . . S S2A .7933(15) .3034(8) .2018(7) .066(4) Uani d P .135(4) . . S O1 .7865(4) .5578(2) .28167(16) .0422(8) Uani d . 1 . . O O2 .7052(4) .3962(2) .1489(2) .0494(9) Uani d . 1 . . O C1 .8332(8) .5467(5) .4330(3) .086(2) Uani d . 1 . . C H1A .9165 .5090 .4664 .129 Uiso calc R 1 . . H H1B .7469 .5526 .4592 .129 Uiso calc R 1 . . H H1C .8673 .6179 .4217 .129 Uiso calc R 1 . . H C2 .5788(6) .4571(5) .3454(4) .0793(19) Uani d . 1 . . C H2A .5558 .3812 .3473 .119 Uiso calc R 1 . . H H2B .5179 .4883 .2986 .119 Uiso calc R 1 . . H H2C .5545 .4925 .3909 .119 Uiso calc R 1 . . H C3 .6727(7) .2175(4) .2241(3) .0732(18) Uani d . 1 . . C H3A .5880 .1674 .2111 .110 Uiso calc R 1 . . H H3B .6456 .2737 .2574 .110 Uiso calc R 1 . . H H3C .7629 .1798 .2512 .110 Uiso calc R 1 . . H C4 .9105(6) .2428(4) .1513(3) .0617(15) Uani d . 1 . . C H4A .9300 .2052 .1056 .093 Uiso calc R 1 . . H H4B .9398 .1976 .1969 .093 Uiso calc R 1 . . H H4C .9701 .3085 .1584 .093 Uiso calc R 1 . . H O3 .6020(4) .6711(4) .0398(2) .0624(11) Uani d D 1 . . O O4 .9235(4) .7115(3) .1134(2) .0555(10) Uani d D 1 . . O O5 .8361(4) .5116(3) .03386(19) .0475(9) Uani d D 1 . . O O6 1.0152(4) .5118(3) .1916(2) .0462(8) Uani d D 1 . . O O7 .6925(4) .7425(3) .2028(2) .0429(8) Uani d D 1 . . O O8 .4936(4) .5540(3) .1564(2) .0454(8) Uani d D 1 . . O H31 .517(3) .700(3) .036(2) .041(14) Uiso d D 1 . . H H32 .621(6) .668(4) -.0035(17) .067(18) Uiso d D 1 . . H H41 1.008(3) .695(4) .104(3) .062(17) Uiso d D 1 . . H H42 .910(6) .775(2) .124(3) .08(2) Uiso d D 1 . . H H51 .838(7) .546(4) -.007(2) .07(2) Uiso d D 1 . . H H52 .826(5) .450(2) .016(3) .045(15) Uiso d D 1 . . H H61 1.058(6) .498(4) .2367(15) .064(18) Uiso d D 1 . . H H62 1.063(5) .482(4) .163(2) .057(17) Uiso d D 1 . . H H71 .703(6) .746(4) .2506(12) .08(2) Uiso d D 1 . . H H72 .723(8) .801(3) .188(4) .13(3) Uiso d D 1 . . H H81 .430(4) .597(3) .134(3) .051(17) Uiso d D 1 . . H H82 .453(5) .495(2) .155(2) .037(13) Uiso d D 1 . . H Cl1 .81849(15) .94934(9) .13944(7) .0453(3) Uani d . 1 . . Cl Cl2 .72359(14) .85052(10) .37717(7) .0480(3) Uani d . 1 . . Cl Cl3 .75603(14) .20499(9) .44176(7) .0478(3) Uani d . 1 . . Cl 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 Y1 .0302(2) .0302(2) .0253(2) -.00162(19) .00782(15) -.00031(18) S2 .0428(9) .0302(8) .0400(10) -.0001(6) .0095(7) .0032(6) Cl3 .0457(7) .0514(7) .0473(7) -.0071(6) .0117(6) .0110(6) Cl2 .0553(8) .0532(7) .0367(6) .0132(6) .0120(5) -.0069(5) S1 .0476(10) .0485(10) .0446(9) .0059(7) .0181(7) .0154(7) O8 .033(2) .036(2) .069(2) -.0022(17) .0110(17) .0005(18) O7 .063(2) .0326(19) .038(2) -.0008(16) .0216(18) -.0007(16) O1 .052(2) .047(2) .0282(16) -.0027(15) .0090(14) .0066(14) O6 .039(2) .065(2) .036(2) .0099(18) .0082(17) .0011(19) O5 .077(3) .037(2) .0308(19) -.0024(18) .0182(17) -.0052(17) O4 .051(2) .036(2) .090(3) -.0017(19) .040(2) .000(2) O3 .049(2) .107(3) .033(2) .028(2) .0120(18) .022(2) Cl1 .0545(8) .0384(7) .0441(7) -.0065(5) .0122(5) -.0004(5) O .047(2) .0274(17) .075(3) .0042(14) .0148(17) .0070(16) C4 .050(3) .046(3) .095(4) .010(3) .027(3) .019(3) C3 .082(5) .055(3) .092(5) .010(3) .043(4) .022(3) C2 .060(4) .104(5) .079(4) -.004(3) .026(3) .037(4) C1 .093(5) .137(6) .027(3) -.008(4) .009(3) .010(3) S1A .048(5) .049(5) .035(4) .006(4) .010(3) .009(3) S2A .103(10) .035(6) .062(8) .008(6) .024(7) -.003(5) 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 Y1 O2 . 2.269(3) y Y1 O1 . 2.278(3) y Y1 O5 . 2.360(3) y Y1 O4 . 2.370(3) y Y1 O8 . 2.371(3) y Y1 O7 . 2.372(3) y Y1 O6 . 2.377(3) y Y1 O3 . 2.404(4) y S2 S2A . 1.244(13) n S2 O2 . 1.516(3) n S2 C3 . 1.734(5) n S2 C4 . 1.765(5) n S1 S1A . 1.358(8) n S1 O1 . 1.508(3) n S1 C2 . 1.754(6) n S1 C1 . 1.763(6) n O1 S1A . 1.481(8) n O S2A . 1.572(11) n