#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009130.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_2009130 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1760 _journal_page_last 1762 _publ_section_title ; Yttrium sodium oxalate tetrahydrate, [Y(H~2~O)]Na(C~2~O~4~)~2~^.^3H~2~O ; loop_ _publ_author_name 'Bataille, Thierry' 'Lou\"er, Daniel' _chemical_name_common 'yttrium sodium oxalate tetrahydrate' _chemical_formula_moiety 'Y1 Na1 (C2 O4)2, 4H2 O' _chemical_formula_sum 'C4 H8 Na1 O12 Y1' _chemical_formula_iupac '[Y( H2 O)] Na (C2 O4)2, 3H2 O' _chemical_formula_weight 360.005 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 8.623(2) _cell_length_b 8.6310(8) _cell_length_c 14.896(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.848(9) _cell_angle_gamma 90.00 _cell_volume 1080.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.212 _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 .66085(4) .40464(7) .23388(3) .01193(18) Uani d . 1 . . Y Y2 .19055(4) .90541(7) .30436(3) .01216(18) Uani d . 1 . . Y Na1 .9954(5) .6854(4) .0197(2) .0494(9) Uani d D 1 . . Na Na2 .3028(3) .3747(3) .01884(19) .0309(6) Uani d D 1 . . Na OW1 .2543(9) .0964(6) -.0248(4) .0245(17) Uani d D 1 . . O OW2 .5994(8) .4071(5) .0639(4) .0163(13) Uani d D 1 . . O OW3 .2690(7) .6551(6) .0006(4) .0396(13) Uani d D 1 . . O OW4 .9853(7) .9696(7) .0270(3) .0348(12) Uani d D 1 . . O OW5 .7081(7) .6971(6) .0133(3) .0330(11) Uani d D 1 . . O OW6 .0305(7) .4033(7) .0372(4) .0421(13) Uani d D 1 . . O OW7 .5389(7) .9532(6) .0816(3) .0304(11) Uani d D 1 . . O OW8 .7004(6) .1634(6) -.0431(3) .0298(11) Uani d D 1 . . O O11 .4153(5) .2815(5) .1747(3) .0209(9) Uani d . 1 . . O O12 .2352(5) .1100(5) .2026(3) .0205(9) Uani d . 1 . . O C1 .3688(8) .1792(7) .2219(4) .0170(12) Uani d . 1 . . C O21 .6152(5) .1963(5) .3298(3) .0178(8) Uani d . 1 . . O O22 .4376(5) -.0296(5) -.1396(3) .0207(9) Uani d . 1 . . O C2 .4841(8) .1314(7) .3118(4) .0163(12) Uani d . 1 . . C O31 .0679(5) .6981(5) .2004(3) .0185(9) Uani d . 1 . . O O32 .8802(5) .5165(5) .1805(3) .0213(9) Uani d . 1 . . O C3 .9582(7) .6263(6) .2235(4) .0140(11) Uani d . 1 . . C O41 .9961(5) .7745(5) .3625(3) .0221(9) Uani d . 1 . . O O42 .7834(5) .6203(5) .3277(3) .0217(10) Uani d . 1 . . O C4 .9102(8) .6782(7) .3125(4) .0164(13) Uani d . 1 . . C O51 .7661(5) .1780(4) .1794(3) .0184(9) Uani d . 1 . . O O52 .9456(6) -.0119(5) .2110(3) .0208(10) Uani d . 1 . . O C5 .8865(8) .1160(7) .2282(4) .0156(11) Uani d . 1 . . C O61 .9087(5) .3184(5) .3394(3) .0185(9) Uani d . 1 . . O O62 .0984(5) .1380(5) .3596(3) .0229(10) Uani d . 1 . . O C6 .9714(7) .1996(7) .3165(4) .0136(11) Uani d . 1 . . C O71 .3679(6) -.1803(5) .2090(3) .0220(9) Uani d . 1 . . O O72 .5101(6) .6229(5) .1752(3) .0220(10) Uani d . 1 . . O C7 .4339(7) .6896(7) .2255(4) .0160(12) Uani d . 1 . . C O81 .3348(6) .6766(5) .3630(3) .0200(9) Uani d . 1 . . O O82 .4955(6) .4875(5) .3352(3) .0201(9) Uani d . 1 . . O C8 .4201(7) .6107(7) .3162(4) .0161(11) Uani d . 1 . . C H11 .350(5) .038(8) -.002(5) .038 Uiso d D 1 . . H H12 .180(6) .071(8) .013(4) .038 Uiso d D 1 . . H H21 .626(8) .322(4) .030(4) .024 Uiso d D 1 . . H H22 .634(8) .502(3) .042(4) .024 Uiso d D 1 . . H H31 .246(3) .699(9) -.060(2) .060 Uiso d D 1 . . H H32 .345(8) .723(8) .038(4) .060 Uiso d D 1 . . H H41 .898(7) 1.024(9) -.011(4) .053 Uiso d D 1 . . H H42 .969(9) .966(10) .088(2) .053 Uiso d D 1 . . H H51 .649(8) .763(8) .046(4) .050 Uiso d D 1 . . H H52 .683(3) .734(8) -.0494(18) .050 Uiso d D 1 . . H H61 -.009(3) .314(5) .001(4) .063 Uiso d D 1 . . H H62 .053(3) .373(8) .1006(15) .063 Uiso d D 1 . . H H71 .540(9) .883(7) .132(3) .047 Uiso d D 1 . . H H72 .614(8) 1.034(6) .104(4) .047 Uiso d D 1 . . H H81 .725(9) .230(7) -.090(3) .045 Uiso d D 1 . . H H82 .626(8) .088(7) -.074(4) .045 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 Y1 .0109(5) .0101(4) .0151(4) .0001(3) .0035(3) -.0005(3) Y2 .0108(5) .0104(4) .0154(4) -.0001(3) .0031(3) .0008(3) Na1 .050(2) .054(2) .0417(18) .0213(18) .0042(16) -.0042(17) Na2 .0346(16) .0313(15) .0260(13) .0067(12) .0046(12) -.0007(11) OW1 .028(4) .028(4) .019(3) .001(2) .008(3) .000(2) OW2 .016(3) .014(3) .019(3) .000(2) .003(3) .0018(18) OW3 .053(4) .034(3) .030(3) -.002(3) .004(3) .005(2) OW4 .037(3) .046(3) .023(2) .004(3) .012(2) .002(2) OW5 .044(3) .035(3) .022(2) .007(2) .009(2) .007(2) OW6 .046(3) .051(3) .030(3) -.009(3) .010(2) -.007(3) OW7 .039(3) .028(2) .026(2) -.005(2) .010(2) .0019(19) OW8 .027(3) .040(3) .022(2) -.006(2) .007(2) .002(2) O11 .022(2) .0165(19) .022(2) -.0015(18) -.0001(18) .0084(17) O12 .0158(19) .022(2) .022(2) -.0063(18) .0015(16) .0001(18) C1 .022(3) .012(3) .018(3) .001(2) .006(2) -.001(2) O21 .0126(19) .020(2) .019(2) -.0034(17) .0000(16) .0000(17) O22 .018(2) .022(2) .021(2) .0096(19) .0031(18) -.0076(18) C2 .014(3) .012(3) .022(3) -.001(2) .003(2) .001(2) O31 .018(2) .020(2) .020(2) -.0053(17) .0104(17) -.0051(17) O32 .020(2) .024(2) .019(2) -.0103(19) .0047(18) -.0079(18) C3 .019(3) .008(3) .015(3) .003(2) .004(2) -.0005(18) O41 .025(2) .024(2) .018(2) -.0095(19) .0054(18) -.0096(18) O42 .022(2) .021(2) .025(2) -.0054(17) .0116(18) -.0062(17) C4 .014(3) .017(3) .021(3) -.001(2) .010(2) .003(2) O51 .018(2) .016(2) .018(2) .0064(17) -.0029(17) -.0031(15) O52 .024(2) .0128(19) .025(2) .0063(18) .0034(19) -.0022(17) C5 .018(3) .016(3) .014(2) .000(2) .005(2) -.001(2) O61 .018(2) .019(2) .018(2) -.0039(17) .0013(17) -.0050(16) O62 .021(2) .020(2) .025(2) .0072(18) -.0002(19) -.0045(17) C6 .020(3) .010(2) .010(2) .002(2) .003(2) .000(2) O71 .026(2) .017(2) .025(2) .0040(19) .010(2) .0037(18) O72 .027(2) .020(2) .022(2) .0089(18) .0115(19) .0042(16) C7 .017(3) .016(3) .015(3) .003(2) .003(2) .000(2) O81 .027(2) .017(2) .019(2) .0061(17) .0127(19) .0035(16) O82 .022(2) .016(2) .023(2) .0068(18) .0062(19) .0054(18) C8 .013(2) .015(3) .020(3) .001(2) .004(2) .002(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 Y1 O72 . 2.344(4) yes Y1 O11 . 2.358(4) yes Y1 O51 . 2.374(4) yes Y1 O21 . 2.383(4) yes Y1 O82 . 2.404(5) yes Y1 O32 . 2.411(4) yes Y1 O42 . 2.425(4) yes Y1 O61 . 2.470(4) yes Y1 OW2 . 2.470(6) yes Y1 Na2 . 3.932(3) no Y2 O41 1_455 2.341(4) yes Y2 O22 2_565 2.365(4) yes Y2 O52 1_465 2.366(5) yes Y2 O62 1_565 2.373(4) yes Y2 O81 . 2.393(4) yes Y2 O12 1_565 2.413(4) yes Y2 O71 1_565 2.423(5) yes Y2 O31 . 2.447(4) yes Y2 OW1 2_565 2.481(6) yes Y2 Na2 2_565 3.951(3) no Na1 OW3 1_655 2.452(8) yes Na1 OW4 . 2.458(7) yes Na1 OW6 1_655 2.460(7) yes Na1 OW5 . 2.460(7) yes Na1 O61 2_564 2.623(5) yes Na1 O31 1_655 2.627(5) yes Na1 Na2 1_655 3.772(4) no Na2 OW6 . 2.436(7) yes Na2 O81 2_564 2.438(5) yes Na2 OW3 . 2.446(6) yes Na2 O11 . 2.445(5) yes Na2 OW1 . 2.499(6) yes Na2 OW2 . 2.512(7) yes Na2 Na1 1_455 3.772(4) no Na2 Y2 2_564 3.951(3) no OW1 Y2 2_564 2.481(6) no OW1 H11 . .958(12) no OW1 H12 . .963(12) no OW2 H21 . .953(12) no OW2 H22 . .954(12) no OW3 Na1 1_455 2.452(8) no OW3 H31 . .963(12) no OW3 H32 . .961(12) no OW4 H41 . .958(12) no OW4 H42 . .955(12) no OW5 H51 . .963(12) no OW5 H52 . .966(12) no OW6 Na1 1_455 2.460(7) no OW6 H61 . .960(12) no OW6 H62 . .957(12) no OW7 H71 . .961(12) no OW7 H72 . .959(12) no OW8 H81 . .963(12) no OW8 H82 . .958(12) no O11 C1 . 1.248(7) no O12 C1 . 1.273(8) no O12 Y2 1_545 2.413(4) no C1 C2 . 1.536(8) no O21 C2 . 1.237(7) no O22 C2 2_554 1.259(7) no O22 Y2 2_564 2.365(4) no C2 O22 2 1.259(7) no O31 C3 1_455 1.243(7) no O31 Na1 1_455 2.627(5) no O32 C3 . 1.253(7) no C3 O31 1_655 1.243(7) no C3 C4 . 1.541(7) no O41 C4 . 1.244(7) no O41 Y2 1_655 2.341(4) no O42 C4 . 1.267(7) no O51 C5 . 1.248(7) no O52 C5 . 1.266(7) no O52 Y2 1_645 2.366(5) no C5 C6 . 1.535(7) no O61 C6 . 1.242(7) no O61 Na1 2_565 2.623(5) no O62 C6 1_455 1.257(7) no O62 Y2 1_545 2.373(4) no C6 O62 1_655 1.257(7) no O71 C7 1_545 1.258(7) no O71 Y2 1_545 2.423(5) no O72 C7 . 1.241(7) no C7 O71 1_565 1.258(7) no C7 C8 . 1.542(7) no O81 C8 . 1.257(7) no O81 Na2 2_565 2.438(5) no O82 C8 . 1.246(7) no