#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010691.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_2010691 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 312 _journal_page_last 315 _publ_section_title ; Triaquatris(\m-oxydiacetato)dipraseodimium(III) pentahydrate and hexaquatris(\m-oxydiacetato)dineodimium(III) dihydrate oxydiacetic acid solvate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name "Baggio, Ricardo" "Perec, Mireille" "Garland, Maria Teresa" _chemical_formula_moiety 'C12 H24 Nd2 O21, 2H2 O, C4 H6 O5' _chemical_formula_sum 'C16 H34 Nd2 O28' _chemical_formula_iupac '[Nd2 (C4 H4 O5 )3 (H2 O)6 ] , 2H2 O , C4 H6 O5 ' _chemical_formula_weight 962.91 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.096(2) _cell_length_b 6.8440(10) _cell_length_c 32.223(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.590(10) _cell_angle_gamma 90.00 _cell_volume 3065.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.09 _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 Nd1 .01488(4) .55193(9) .138457(16) .01857(17) Uani d . 1 . . Nd Nd2 -.02898(4) .55690(9) .328610(16) .01806(16) Uani d . 1 . . Nd O11 .1722(5) .4571(12) .1783(3) .0306(18) Uani d . 1 . . O O21 .3244(6) .5260(12) .2050(3) .034(2) Uani d . 1 . . O O31 .1170(5) .8153(11) .1822(3) .0298(19) Uani d . 1 . . O O41 -.0347(5) 1.2212(11) .1540(3) .031(2) Uani d . 1 . . O O51 -.0383(6) .9094(11) .1321(3) .032(2) Uani d . 1 . . O C11 .2384(7) .5720(17) .1940(3) .024(2) Uani d . 1 . . C C21 .2138(7) .7810(16) .2005(3) .023(2) Uani d . 1 . . C H21A .2229 .8099 .2304 .028 Uiso calc R 1 . . H H21B .2560 .8655 .1877 .028 Uiso calc R 1 . . H C31 .0847(8) 1.0095(15) .1872(4) .029(3) Uani d . 1 . . C H31A .1351 1.1011 .1835 .035 Uiso calc R 1 . . H H31B .0706 1.0260 .2155 .035 Uiso calc R 1 . . H C41 -.0037(8) 1.0514(17) .1557(4) .027(2) Uani d . 1 . . C O12 -.1031(5) .5532(14) .0750(2) .0337(19) Uani d . 1 . . O O22 -.2494(5) .5768(15) .0373(2) .040(2) Uani d . 1 . . O O32 -.1608(5) .5670(12) .1461(2) .0233(16) Uani d . 1 . . O O42 -.1211(5) .5717(13) .2570(2) .0313(19) Uani d . 1 . . O O52 -.0243(5) .5780(13) .2095(2) .0296(18) Uani d . 1 . . O C12 -.1928(7) .5627(17) .0716(3) .024(2) Uani d . 1 . . C C22 -.2364(7) .5512(19) .1107(3) .026(2) Uani d . 1 . . C H22A -.2823 .6563 .1111 .031 Uiso calc R 1 . . H H22B -.2698 .4278 .1116 .031 Uiso calc R 1 . . H C32 -.1941(7) .5595(19) .1856(3) .027(2) Uani d . 1 . . C H32A -.2294 .4393 .1878 .032 Uiso calc R 1 . . H H32B -.2367 .6688 .1881 .032 Uiso calc R 1 . . H C42 -.1074(7) .5688(18) .2202(4) .029(3) Uani d . 1 . . C O13 .1307(5) .4609(11) .3665(2) .0292(18) Uani d . 1 . . O O23 .2822(5) .5262(12) .3953(3) .041(2) Uani d . 1 . . O O33 .0768(5) .8191(10) .3705(2) .0241(17) Uani d . 1 . . O O43 -.0739(5) 1.2220(10) .3407(2) .0249(17) Uani d . 1 . . O O53 -.0804(6) .9045(11) .3228(2) .0303(19) Uani d . 1 . . O C13 .1969(8) .5731(17) .3838(4) .026(2) Uani d . 1 . . C C23 .1721(7) .7805(16) .3927(4) .026(3) Uani d . 1 . . C H23A .1743 .7990 .4227 .031 Uiso calc R 1 . . H H23B .2178 .8691 .3833 .031 Uiso calc R 1 . . H C33 .0466(8) 1.0128(16) .3758(4) .027(3) Uani d . 1 . . C H33A .0965 1.1040 .3712 .033 Uiso calc R 1 . . H H33B .0336 1.0313 .4042 .033 Uiso calc R 1 . . H C43 -.0440(8) 1.0480(16) .3441(3) .024(2) Uani d . 1 . . C O14 .0490(6) .7483(14) .4739(3) .039(2) Uani d . 1 . . O O24 .0752(6) .8449(14) .5417(2) .040(2) Uani d . 1 . . O O34 -.1322(5) .6445(13) .4795(2) .034(2) Uani d . 1 . . O O44 -.3728(6) .5164(14) .4413(3) .042(2) Uani d . 1 . . O O54 -.2438(6) .5228(16) .4115(3) .047(3) Uani d . 1 . . O C14 .0228(8) .7707(17) .5075(4) .029(3) Uani d . 1 . . C C24 -.0788(8) .7265(18) .5162(3) .031(3) Uani d . 1 . . C H24A -.0756 .6356 .5395 .037 Uiso calc R 1 . . H H24B -.1093 .8458 .5236 .037 Uiso calc R 1 . . H C34 -.2268(8) .592(2) .4851(4) .035(3) Uani d . 1 . . C H34A -.2572 .7001 .4973 .042 Uiso calc R 1 . . H H34B -.2250 .4802 .5036 .042 Uiso calc R 1 . . H C44 -.2815(8) .5436(17) .4419(4) .028(2) Uani d . 1 . . C O1W .1194(8) .7023(15) .0933(3) .062(3) Uani d . 1 . . O O2W .0736(6) .3002(12) .0895(3) .035(2) Uani d . 1 . . O O3W .0332(6) .2991(13) .2769(3) .040(2) Uani d . 1 . . O O4W .0845(6) .6921(13) .2847(2) .034(2) Uani d . 1 . . O O5W -.0583(6) .5854(14) .4016(2) .040(2) Uani d . 1 . . O O6W -.2106(5) .5591(13) .3277(2) .0313(18) Uani d . 1 . . O O7W -.3629(7) .5492(17) .2626(3) .054(3) Uani d . 1 . . O O8WA .1342(16) .514(3) .0209(7) .062(5) Uiso d P .456(10) . . O O8WB .003(3) .832(6) .0015(12) .062(5) Uiso d P .303(10) . . O O8WC -.029(3) .741(7) -.0015(14) .062(5) Uiso d P .241(10) . . O 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 Nd1 .0174(3) .0188(3) .0194(3) .0005(3) .0028(2) -.0006(3) Nd2 .0191(3) .0172(3) .0178(3) -.0008(3) .0030(2) -.0004(3) O11 .023(4) .019(4) .047(5) .002(4) -.002(4) -.007(4) O21 .029(4) .023(4) .047(5) .002(4) -.004(4) -.006(4) O31 .022(4) .019(4) .043(5) .002(3) -.008(4) -.007(4) O41 .028(4) .014(4) .053(6) .003(3) .010(4) .001(4) O51 .031(4) .025(5) .039(5) .003(4) -.002(4) .001(4) C11 .021(5) .028(6) .022(5) .002(5) -.001(4) .005(5) C21 .020(5) .025(6) .022(6) .002(5) -.001(4) -.006(5) C31 .034(6) .015(6) .035(7) .011(5) -.006(5) -.013(5) C41 .026(6) .019(6) .040(7) -.006(5) .017(5) .007(6) O12 .026(4) .051(5) .025(4) .008(4) .005(3) .003(4) O22 .025(4) .068(7) .024(4) .004(4) .000(3) -.007(5) O32 .020(3) .037(4) .012(3) .005(4) .000(3) -.003(4) O42 .025(4) .051(5) .017(4) -.002(4) .001(3) -.006(4) O52 .023(4) .048(5) .019(4) .003(4) .007(3) -.003(4) C12 .026(6) .027(6) .019(5) -.003(5) -.001(4) -.004(5) C22 .018(5) .033(6) .026(6) .006(5) -.002(4) .000(6) C32 .022(5) .036(6) .022(6) -.004(5) .006(4) -.004(6) C42 .021(5) .031(6) .033(7) .001(5) .000(5) -.001(6) O13 .031(4) .017(4) .037(5) .004(4) -.003(3) -.003(4) O23 .021(4) .029(5) .069(7) .006(4) -.005(4) -.002(5) O33 .023(4) .015(4) .032(4) .005(3) -.001(3) -.005(3) O43 .027(4) .015(4) .034(5) -.008(3) .010(3) .000(3) O53 .038(4) .026(5) .024(4) .001(4) -.002(4) -.006(4) C13 .024(6) .027(6) .029(6) .002(5) .006(5) .006(5) C23 .021(5) .021(6) .033(6) -.005(5) -.001(5) -.001(5) C33 .026(6) .021(6) .035(7) .003(5) .004(5) -.002(5) C43 .033(6) .013(5) .026(6) -.003(5) .008(5) .010(5) O14 .036(5) .054(6) .025(5) -.001(4) .002(4) -.004(4) O24 .037(5) .057(6) .023(4) -.008(4) -.002(4) -.011(4) O34 .027(4) .052(5) .022(4) -.012(4) .003(3) -.016(4) O44 .032(5) .054(6) .040(5) -.003(4) .005(4) -.007(4) O54 .037(5) .081(8) .021(4) -.011(5) .000(4) -.010(5) C14 .033(6) .028(6) .022(7) -.003(5) -.010(5) .002(5) C24 .038(7) .036(7) .018(6) -.007(6) .000(5) .002(5) C34 .036(7) .045(8) .025(6) -.007(6) .006(5) -.005(6) C44 .033(6) .022(6) .030(6) -.004(5) .003(5) .004(6) O1W .078(7) .052(6) .068(7) -.033(6) .047(6) -.021(6) O2W .041(5) .032(5) .034(5) .015(4) .012(4) -.003(4) O3W .035(5) .038(5) .047(5) .003(4) .010(4) .001(4) O4W .034(4) .046(5) .024(4) -.012(4) .011(4) -.001(4) O5W .041(5) .063(6) .020(4) -.015(5) .015(4) -.009(4) O6W .025(4) .039(5) .029(4) .006(4) .002(3) -.008(4) O7W .053(6) .069(7) .035(5) .012(6) -.007(4) -.008(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 Nd1 O12 . 2.412(7) Y Nd1 O41 1_545 2.445(8) Y Nd1 O52 . 2.448(7) Y Nd1 O11 . 2.457(7) Y Nd1 O1W . 2.462(9) Y Nd1 O32 . 2.531(7) Y Nd1 O51 . 2.557(8) Y Nd1 O2W . 2.566(8) Y Nd1 O31 . 2.575(7) Y Nd2 O43 1_545 2.426(7) Y Nd2 O42 . 2.455(7) Y Nd2 O13 . 2.463(7) Y Nd2 O5W . 2.464(7) Y Nd2 O53 . 2.485(8) Y Nd2 O4W . 2.485(8) Y Nd2 O6W . 2.555(7) Y Nd2 O33 . 2.568(7) Y Nd2 O3W . 2.674(9) Y O11 C11 . 1.260(13) Y O21 C11 . 1.246(13) Y O31 C21 . 1.415(12) N O31 C31 . 1.423(12) N O41 C41 . 1.239(14) Y O51 C41 . 1.280(14) Y C11 C21 . 1.494(15) N C31 C41 . 1.499(16) N O12 C12 . 1.253(12) Y O22 C12 . 1.256(12) Y O32 C32 . 1.430(12) N O32 C22 . 1.430(12) N O42 C42 . 1.233(13) Y O52 C42 . 1.276(13) Y C12 C22 . 1.491(15) N C32 C42 . 1.512(14) N O13 C13 . 1.264(13) Y O23 C13 . 1.240(13) Y O33 C33 . 1.412(12) N O33 C23 . 1.437(12) N O43 C43 . 1.262(13) Y O53 C43 . 1.257(13) Y C13 C23 . 1.501(15) N C33 C43 . 1.516(15) N O14 C14 . 1.208(14) Y O24 C14 . 1.322(13) Y O34 C24 . 1.409(13) N O34 C34 . 1.421(13) N O44 C44 . 1.298(14) Y O54 C44 . 1.200(14) Y C14 C24 . 1.536(16) N C34 C44 . 1.511(16) N