#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011178.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_2011178 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 789 _journal_page_last 792 _publ_section_title ; Polymeric aqua(glutarato)(hydrogenglutarato)lanthanum(III) monohydrate ; loop_ _publ_author_name 'Benmerad, Belkacem' 'Guehria-Laidoudi, Achoura' 'Balegroune, Fadila' 'Birkedal, Henrik' 'Chapuis, Gervais' _chemical_formula_moiety 'C10 H15 La O9 , H2 O' _chemical_formula_sum 'C10 H17 La O10' _chemical_formula_iupac '[Ln (C5 H7 O4 )(C5 H6 O4 )(H2 O)], H2 O' _chemical_formula_weight 436.15 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' 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' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 16.4027(6) _cell_length_b 8.76805(19) _cell_length_c 19.5576(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2812.76(13) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.060 _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 La .230754(11) .760514(17) .394496(7) .01376(7) Uani d . 1 . . La O11 .23399(14) 1.0345(2) .46554(10) .0195(5) Uani d . 1 . . O O12 .17251(15) .8376(2) .51232(10) .0239(5) Uani d . 1 . . O C11 .1999(2) .9710(3) .51675(14) .0166(6) Uani d . 1 . . C C12 .1943(2) 1.0581(3) .58343(14) .0248(8) Uani d . 1 . . C H12A .1489 1.1288 .5807 .030 Uiso calc R 1 . . H H12B .2437 1.1177 .5892 .030 Uiso calc R 1 . . H C13 .1829(2) .9571(4) .64600(14) .0246(8) Uani d . 1 . . C H13A .2253 .8799 .6467 .030 Uiso calc R 1 . . H H13B .1307 .9054 .6429 .030 Uiso calc R 1 . . H C14 .1862(2) 1.0485(3) .71220(13) .0195(7) Uani d . 1 . . C H14A .2333 1.1153 .7108 .023 Uiso calc R 1 . . H H14B .1379 1.1123 .7149 .023 Uiso calc R 1 . . H C15 .1910(2) .9516(3) .77637(14) .0164(6) Uani d . 1 . . C O13 .21474(15) 1.0148(2) .83168(10) .0230(5) Uani d . 1 . . O O14 .17286(15) .8126(2) .77513(10) .0253(5) Uani d . 1 . . O O21 .10546(15) .9467(2) .36388(11) .0270(5) Uani d . 1 . . O O22 .14444(16) 1.1725(2) .32364(12) .0328(6) Uani d . 1 . . O C21 .1013(2) 1.0567(3) .31993(17) .0247(7) Uani d . 1 . . C C22 .0426(2) 1.0397(4) .26031(18) .0363(9) Uani d . 1 . . C H22A .0101 1.1317 .2561 .044 Uiso calc R 1 . . H H22B .0058 .9553 .2693 .044 Uiso calc R 1 . . H C23 .0878(2) 1.0109(4) .19306(19) .0365(9) Uani d . 1 . . C H23A .1247 1.0952 .1845 .044 Uiso calc R 1 . . H H23B .1203 .9191 .1976 .044 Uiso calc R 1 . . H C24 .0307(3) .9933(4) .1318(2) .0440(11) Uani d . 1 . . C H24A .0632 .9694 .0917 .053 Uiso calc R 1 . . H H24B -.0052 .9074 .1401 .053 Uiso calc R 1 . . H C25 -.0206(2) 1.1311(4) .11615(15) .0240(7) Uani d . 1 . . C O23 -.08612(15) 1.1213(2) .08452(11) .0270(5) Uani d . 1 . . O O24 .00798(16) 1.2592(3) .13830(13) .0321(6) Uani d . 1 . . O H24 -.0278 1.3243 .1368 .048 Uiso calc R 1 . . H O1W .36246(15) .8280(3) .46230(13) .0309(6) Uani d D 1 . . O H1W1 .4029(13) .773(3) .463(2) .046 Uiso d D 1 . . H H1W2 .3799(19) .9119(18) .451(2) .046 Uiso d D 1 . . H O2W .0009(2) .8518(4) .5362(2) .0719(11) Uani d D 1 . . O H2W1 -.006(3) .9436(14) .541(3) .108 Uiso d D 1 . . H H2W2 .0500(8) .840(6) .531(3) .108 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 La .01960(13) .01158(9) .01010(9) .00031(7) -.00017(6) .00052(6) O11 .0274(14) .0184(10) .0129(9) -.0008(9) .0037(9) .0018(8) O12 .0360(16) .0189(11) .0169(10) -.0071(10) .0054(10) -.0032(8) C11 .0184(18) .0178(14) .0135(13) .0027(12) -.0019(12) .0015(11) C12 .043(2) .0182(15) .0129(13) -.0036(15) .0045(14) -.0004(11) C13 .039(2) .0204(15) .0142(14) -.0044(15) -.0001(14) -.0002(11) C14 .027(2) .0186(14) .0126(13) -.0023(13) -.0012(13) .0012(11) C15 .0180(18) .0192(14) .0119(12) .0032(12) .0001(12) -.0019(11) O13 .0382(15) .0179(10) .0128(10) .0001(10) -.0068(9) -.0016(8) O14 .0441(16) .0161(10) .0155(10) -.0040(10) -.0056(10) .0014(8) O21 .0310(16) .0227(11) .0273(12) -.0043(10) -.0091(10) .0042(9) O22 .0370(17) .0202(11) .0412(14) -.0069(11) -.0129(12) .0056(10) C21 .026(2) .0206(15) .0275(16) .0021(14) -.0046(15) .0010(13) C22 .030(2) .039(2) .040(2) -.0097(17) -.0137(17) .0135(16) C23 .038(3) .0313(19) .040(2) .0143(17) -.0185(18) -.0067(15) C24 .057(3) .032(2) .044(2) .017(2) -.024(2) -.0126(16) C25 .028(2) .0243(16) .0196(15) .0017(14) -.0024(14) -.0003(12) O23 .0268(15) .0258(12) .0285(12) .0013(10) -.0062(11) -.0027(9) O24 .0279(15) .0225(12) .0460(15) .0018(11) -.0131(12) -.0037(11) O1W .0264(15) .0246(12) .0416(14) -.0018(10) -.0033(12) .0069(11) O2W .037(2) .0488(19) .129(3) -.0110(16) .019(2) -.015(2) 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 La O11 . 2.776(2) yes La O12 . 2.584(2) yes La O11 8_655 2.4884(19) yes La O13 7_575 2.721(2) yes La O14 7_575 2.601(2) yes La O13 2_574 2.488(2) yes La O21 . 2.692(2) yes La O22 8_655 2.590(2) yes La O23 3_545 2.699(2) yes La O1W . 2.603(3) yes La C15 7_575 3.037(3) ? La C11 . 3.063(3) ? C11 O11 . 1.275(3) yes C11 O12 . 1.256(3) yes C11 C12 . 1.514(4) yes C12 C13 . 1.522(4) yes C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.524(4) yes C13 H13A . .9700 ? C13 H13B . .9700 ? C14 C15 . 1.517(4) yes C14 H14A . .9700 ? C14 H14B . .9700 ? C15 O13 . 1.276(3) yes C15 O14 . 1.255(3) yes C15 La 7_576 3.037(3) ? O13 La 2_575 2.488(2) ? O13 La 7_576 2.721(2) ? O14 La 7_576 2.601(2) ? C21 O21 . 1.293(4) yes C21 O22 . 1.240(4) yes O22 La 8_665 2.590(2) ? C21 C22 . 1.520(5) yes C22 C23 . 1.531(5) yes C22 H22A . .9700 ? C22 H22B . .9700 ? C23 C24 . 1.528(5) yes C23 H23A . .9700 ? C23 H23B . .9700 ? C24 C25 . 1.504(5) yes C24 H24A . .9700 ? C24 H24B . .9700 ? C25 O23 . 1.242(4) yes C25 O24 . 1.292(4) yes O23 La 3 2.699(2) ? O24 H24 . .8200 ? O1W H1W1 . .821(5) ? O1W H1W2 . .820(5) ? O2W H2W1 . .818(5) ? O2W H2W2 . .819(5) ?