#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011217.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_2011217 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 913 _journal_page_last 915 _publ_section_title ; Cerous sodium nitrate monohydrate, Na~2~Ce(NO~3~)~5~.H~2~O ; loop_ _publ_author_name 'Audebrand, Nathalie' 'Lou\"er, Daniel' _chemical_name_common 'Cerous sodium nitrate monohydrate' _chemical_formula_moiety 'Na2 Ce (N O3)5 , H2 O' _chemical_formula_sum 'Ce N5 Na2 O16' _chemical_formula_iupac 'Na2 Ce (N O3)5 , H2 O' _chemical_formula_weight 512.15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 21.387(5) _cell_length_b 7.9328(10) _cell_length_c 15.184(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.657(10) _cell_angle_gamma 90.00 _cell_volume 2575.9(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.641 _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 Ce1 0 .17065(4) 1/4 .01618(6) Uani d S 1 . . Ce Ce2 0.249106(10) .16716(3) 0.255223(12) .01612(5) Uani d . 1 . . Ce Ce3 1/2 .14735(4) 1/4 .01696(7) Uani d S 1 . . Ce Na1 0.11990(9) .2362(2) -0.02622(10) .0360(4) Uani d . 1 . . Na Na2 0.37229(8) -.1883(2) 0.03513(10) .0319(4) Uani d . 1 . . Na Na3 0.12714(8) -.34097(18) 0.15745(10) .0270(3) Uani d . 1 . . Na Na4 0.39153(11) -.3361(2) 0.37929(12) .0473(5) Uani d . 1 . . Na N1 0.07071(14) -.0190(4) 0.10803(19) .0221(6) Uani d . 1 . . N N2 0.37832(14) .3504(4) 0.28229(19) .0192(6) Uani d . 1 . . N N3 0.12448(14) .0463(4) 0.33686(18) .0184(6) Uani d . 1 . . N N4 0.24963(15) -.1471(4) 0.14161(18) .0233(7) Uani d . 1 . . N N5 0.42147(14) -.1604(4) 0.20958(19) .0217(6) Uani d . 1 . . N N6 0.50259(15) -.2523(4) -0.0555(2) .0251(7) Uani d . 1 . . N N7 0.18212(14) .4883(4) 0.31166(19) .0209(6) Uani d . 1 . . N N8 0.32073(14) .0214(4) -0.10062(19) .0213(6) Uani d . 1 . . N N9 0.00337(14) .4795(4) 0.36912(19) .0235(6) Uani d . 1 . . N N10 0.24538(15) .2864(4) 0.06700(19) .0252(7) Uani d . 1 . . N O11 0.05516(12) -.0908(3) 0.17905(16) .0232(6) Uani d . 1 . . O O12 0.05342(13) .1314(3) 0.09758(17) .0280(6) Uani d . 1 . . O O13 0.10251(14) -.0915(4) 0.05318(17) .0355(7) Uani d . 1 . . O O21 0.37574(12) .1997(3) 0.25375(16) .0216(5) Uani d . 1 . . O O23 0.43059(12) .4155(3) 0.29366(17) .0241(6) Uani d . 1 . . O O22 0.32910(12) .4257(3) 0.29805(17) .0258(6) Uani d . 1 . . O O33 0.17461(12) .0014(4) 0.37078(16) .0261(6) Uani d . 1 . . O O32 0.12533(11) .1496(3) 0.27272(15) .0200(5) Uani d . 1 . . O O31 0.07353(11) -.0093(4) 0.36231(16) .0249(6) Uani d . 1 . . O O41 0.20529(12) -.1151(3) 0.19457(16) .0249(6) Uani d . 1 . . O O43 0.24911(16) -.2717(4) 0.09509(19) .0405(8) Uani d . 1 . . O O42 0.29442(12) -.0437(3) 0.14051(16) .0252(6) Uani d . 1 . . O O51 0.43978(12) -.1276(4) 0.28802(16) .0252(6) Uani d . 1 . . O O52 0.43524(12) -.0537(3) 0.15093(15) .0236(6) Uani d . 1 . . O O53 0.39269(14) -.2884(4) 0.19201(19) .0349(7) Uani d . 1 . . O O61 0.54295(13) -.3032(4) -0.10940(16) .0296(6) Uani d . 1 . . O O62 0.45971(13) -.1569(3) -0.08481(17) .0283(6) Uani d . 1 . . O O63 0.50483(15) -.2937(4) 0.02254(16) .0392(8) Uani d . 1 . . O O71 0.19345(13) .4537(3) 0.23202(15) .0256(6) Uani d . 1 . . O O72 0.20317(12) .3871(3) 0.36918(16) .0250(6) Uani d . 1 . . O O73 0.15167(13) .6136(4) 0.33073(17) .0292(6) Uani d . 1 . . O O81 0.30417(13) -.0974(3) 0.33051(16) .0252(6) Uani d . 1 . . O O82 0.30290(13) .1303(3) 0.40846(16) .0248(6) Uani d . 1 . . O O83 0.35377(13) .0883(4) -0.04397(17) .0291(6) Uani d . 1 . . O O91 0.04320(12) .4535(3) 0.18121(17) .0265(6) Uani d . 1 . . O O92 0.04546(12) .3666(3) 0.37011(17) .0265(6) Uani d . 1 . . O O93 -0.00795(14) .6064(4) 0.08574(18) .0356(7) Uani d . 1 . . O O101 0.19973(13) .2029(4) 0.09794(17) .0286(6) Uani d . 1 . . O O102 0.29000(13) .3207(4) 0.11870(16) .0277(6) Uani d . 1 . . O O103 0.24508(15) .3314(4) -0.00982(17) .0428(9) Uani d . 1 . . O OW1 0.12746(12) .5297(3) 0.01812(16) .0275(6) Uani d . 1 . . O OW2 0.37203(14) -.4833(4) 0.00160(18) .0351(7) Uani d . 1 . . 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 Ce1 .01322(15) .01731(14) .01802(13) 0 .00035(10) 0 Ce2 .01347(10) .01838(10) .01651(10) .00046(7) .00001(7) -.00048(7) Ce3 .01418(15) .01948(15) .01722(13) 0 .00006(10) 0 Na1 .0456(11) .0345(9) .0278(8) -.0077(8) .0009(7) -.0037(7) Na2 .0393(10) .0340(9) .0222(7) .0044(8) -.0046(6) -.0012(7) Na3 .0300(9) .0221(8) .0287(8) -.0034(6) -.0027(6) .0010(6) Na4 .0810(16) .0236(9) .0375(10) .0014(9) .0109(10) .0004(7) N1 .0202(16) .0255(16) .0206(14) .0016(13) -.0012(12) -.0011(12) N2 .0194(15) .0187(15) .0195(12) -.0003(11) .0007(11) .0034(11) N3 .0159(14) .0203(15) .0191(13) .0011(11) .0011(11) -.0023(11) N4 .0277(17) .0239(17) .0184(14) -.0004(13) .0001(12) -.0017(12) N5 .0205(16) .0200(16) .0244(14) .0027(12) -.0031(12) -.0012(12) N6 .0264(18) .0259(17) .0230(15) -.0024(13) .0003(13) .0005(13) N7 .0207(16) .0169(14) .0252(14) -.0008(12) .0018(12) -.0003(12) N8 .0166(15) .0275(16) .0199(14) .0020(13) .0015(11) -.0002(13) N9 .0247(17) .0239(16) .0219(14) .0000(13) .0033(12) .0014(13) N10 .0256(18) .0295(18) .0206(14) .0095(14) .0016(13) .0003(13) O11 .0244(14) .0230(14) .0222(13) -.0016(11) .0015(10) .0032(10) O12 .0314(16) .0242(14) .0284(13) .0076(12) .0044(11) .0055(11) O13 .0416(18) .0386(17) .0264(14) .0104(14) .0096(12) -.0071(13) O21 .0205(12) .0184(11) .0259(12) .0016(12) .0015(9) -.0017(12) O23 .0156(13) .0227(14) .0339(14) -.0034(11) -.0030(10) -.0026(11) O22 .0187(14) .0264(14) .0323(14) .0063(11) .0019(11) -.0027(11) O33 .0158(13) .0366(15) .0259(13) .0043(12) -.0020(10) .0061(12) O32 .0195(13) .0210(13) .0197(11) -.0009(10) .0010(10) .0051(9) O31 .0164(13) .0359(15) .0227(12) -.0037(12) .0029(10) .0044(12) O41 .0192(13) .0304(14) .0253(13) -.0036(11) .0045(10) -.0025(11) O43 .051(2) .0312(17) .0397(17) -.0070(15) .0063(15) -.0140(14) O42 .0210(14) .0292(15) .0256(13) -.0031(11) .0029(11) -.0015(11) O51 .0254(14) .0311(14) .0189(12) -.0056(12) -.0039(10) .0030(11) O52 .0255(14) .0262(14) .0189(12) -.0030(11) -.0023(10) .0031(10) O53 .0423(19) .0198(14) .0424(16) -.0099(13) -.0129(14) .0006(12) O61 .0257(15) .0395(16) .0238(12) .0069(13) .0038(11) .0026(12) O62 .0270(15) .0279(15) .0301(14) .0062(11) .0013(11) .0020(11) O63 .0463(19) .052(2) .0190(13) .0038(16) .0032(13) .0065(14) O71 .0330(16) .0262(14) .0175(12) .0069(12) .0027(10) .0010(10) O72 .0284(15) .0269(13) .0195(12) .0069(12) -.0020(10) .0030(11) O73 .0363(17) .0208(13) .0305(14) .0083(12) .0058(12) -.0011(11) O81 .0278(15) .0266(14) .0212(12) -.0001(12) -.0055(11) -.0048(11) O82 .0283(15) .0230(13) .0231(12) .0069(12) -.0042(10) -.0036(11) O83 .0314(16) .0303(15) .0253(13) -.0040(13) -.0077(11) -.0063(11) O91 .0213(14) .0279(15) .0301(14) -.0042(11) -.0034(11) .0026(11) O92 .0222(14) .0240(13) .0331(14) .0056(11) -.0039(11) -.0033(11) O93 .0414(18) .0261(15) .0391(16) -.0048(14) -.0025(13) .0145(13) O101 .0238(14) .0353(15) .0267(13) -.0039(13) -.0037(11) .0031(12) O102 .0242(14) .0339(15) .0250(13) -.0038(12) -.0002(10) .0015(12) O103 .045(2) .064(2) .0200(13) .0134(17) .0041(12) .0156(15) OW1 .0280(15) .0315(16) .0231(13) .0006(12) .0014(11) -.0024(11) OW2 .0366(17) .0304(16) .0385(15) -.0012(14) .0085(12) -.0043(13) 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 Ce1 O11 . 2.623(3) yes Ce1 O11 2 2.623(3) yes Ce1 O12 . 2.611(3) yes Ce1 O12 2 2.611(3) yes Ce1 O31 . 2.713(3) yes Ce1 O31 2 2.713(3) yes Ce1 O32 . 2.704(2) yes Ce1 O32 2 2.704(2) yes Ce1 O91 . 2.646(3) yes Ce1 O91 2 2.646(3) yes Ce1 O92 . 2.578(3) yes Ce1 O92 2 2.578(3) yes Ce2 O21 . 2.721(3) yes Ce2 O22 . 2.744(3) yes Ce2 O32 . 2.667(2) yes Ce2 O33 . 2.722(3) yes Ce2 O41 . 2.592(3) yes Ce2 O42 . 2.609(2) yes Ce2 O71 . 2.588(2) yes Ce2 O72 . 2.654(3) yes Ce2 O81 . 2.659(3) yes Ce2 O82 . 2.600(3) yes Ce2 O101 . 2.616(3) yes Ce2 O102 . 2.567(3) yes Ce3 O21 . 2.691(2) yes Ce3 O21 2_655 2.691(2) yes Ce3 O23 . 2.681(3) yes Ce3 O23 2_655 2.681(3) yes Ce3 O51 . 2.601(3) yes Ce3 O51 2_655 2.601(3) yes Ce3 O52 . 2.584(2) yes Ce3 O52 2_655 2.584(2) yes Ce3 O61 4_556 2.624(3) yes Ce3 O61 3_655 2.624(3) yes Ce3 O62 4_556 2.663(3) yes Ce3 O62 3_655 2.663(3) yes Na1 O12 . 2.511(3) yes Na1 O13 . 2.891(3) yes Na1 O31 4 2.655(3) yes Na1 O33 4 2.722(3) yes Na1 O73 4_565 2.576(3) yes Na1 O93 3_565 2.839(3) yes Na1 O101 . 2.543(3) yes Na1 O103 . 2.790(4) yes Na1 OW1 . 2.429(3) yes Na1 N10 . 3.046(4) no Na1 N3 4 3.058(3) no Na1 Na3 1_565 4.364(2) no Na2 O42 . 2.590(3) yes Na2 O43 . 2.875(4) yes Na2 O52 . 2.447(3) yes Na2 O53 . 2.544(3) yes Na2 O62 . 2.637(3) yes Na2 O63 . 2.964(4) yes Na2 O82 4 2.459(3) yes Na2 O83 . 2.530(3) yes Na2 OW2 . 2.395(3) yes Na2 N5 . 2.847(3) no Na2 N8 . 2.861(3) no Na3 O11 . 2.535(3) yes Na3 O13 . 2.585(3) yes Na3 O41 . 2.510(3) yes Na3 O43 . 2.839(3) yes Na3 O71 1_545 2.431(3) yes Na3 O73 1_545 2.701(3) yes Na3 O91 1_545 2.455(3) yes Na3 O93 1_545 3.104(3) yes Na3 OW1 1_545 2.351(3) yes Na3 N1 . 2.919(3) no Na3 N7 1_545 2.940(3) no Na3 N4 . 3.050(4) no Na4 O22 1_545 2.615(3) yes Na4 O23 1_545 2.509(3) yes Na4 O51 . 2.399(3) yes Na4 O53 . 2.869(3) yes Na4 O63 2_655 2.678(4) yes Na4 O81 . 2.756(3) yes Na4 O83 4_556 2.428(3) yes Na4 OW2 4_546 2.386(3) yes Na4 N2 1_545 2.901(3) no Na4 N8 4_556 2.937(4) no Na4 N5 . 3.005(3) no N1 O11 . 1.267(4) no N1 O12 . 1.259(4) no N1 O13 . 1.226(4) no N1 OW1 1_545 4.026(4) no N2 O21 . 1.274(4) no N2 O22 . 1.236(3) no N2 O23 . 1.242(4) no N2 Na4 1_565 2.901(3) no N2 OW2 4_556 3.498(4) no N3 O31 . 1.243(3) no N3 O32 . 1.274(3) no N3 O33 . 1.238(4) no N3 Na1 4_556 3.058(3) no N4 O41 . 1.276(4) no N4 O42 . 1.262(4) no N4 O43 . 1.215(4) no N4 OW1 1_545 4.101(4) no N5 O51 . 1.277(4) no N5 O52 . 1.265(4) no N5 O53 . 1.217(4) no N5 OW2 . 4.193(4) no N6 O61 . 1.263(4) no N6 O62 . 1.267(4) no N6 O63 . 1.230(4) no N6 OW2 . 3.459(4) no N6 OW2 3_645 3.493(4) no N7 O71 . 1.265(3) no N7 O72 . 1.265(4) no N7 O73 . 1.228(4) no N7 Na3 1_565 2.940(3) no N7 OW1 4_566 3.361(4) no N8 O81 4 1.253(4) no N8 O82 4 1.271(4) no N8 O83 . 1.230(4) no N8 Na4 4 2.937(4) no N9 O91 2 1.266(4) no N9 O92 . 1.270(4) no N9 O93 2 1.222(4) no N9 Na3 2_565 3.155(3) no N9 OW1 2 3.321(4) no N9 OW1 4_566 3.467(4) no N10 O101 . 1.274(4) no N10 O102 . 1.258(4) no N10 O103 . 1.220(4) no N10 OW1 . 3.256(4) no N10 OW2 1_565 3.423(4) no O12 OW1 . 3.739(4) no O13 OW1 1_545 3.100(4) no O23 Na4 1_565 2.508(3) no O23 OW2 4_556 3.453(4) no O22 Na4 1_565 2.614(3) no O22 OW2 4_556 3.248(4) no O33 Na1 4_556 2.721(3) no O31 Na1 4_556 2.654(3) no O43 OW1 1_545 3.249(4) no O43 OW2 . 3.440(4) no O53 OW2 . 3.303(4) no O61 Ce3 3_655 2.624(3) no O61 OW2 3_645 2.962(4) no O62 Ce3 3_655 2.662(3) no O62 OW2 . 3.465(4) no O63 Na4 2_655 2.680(4) no O63 OW2 3_645 3.197(4) no O63 OW2 . 3.226(4) no O71 Na3 1_565 2.431(3) no O71 OW1 . 3.579(4) no O72 OW1 4_566 2.873(3) no O73 Na1 4_566 2.574(3) no O73 Na3 1_565 2.702(3) no O73 OW1 4_566 3.111(4) no O81 N8 4_556 1.253(4) no O82 N8 4_556 1.271(4) no O82 Na2 4_556 2.460(3) no O82 OW2 4_556 3.462(4) no O83 Na4 4 2.428(3) no O83 OW2 1_565 3.487(4) no O91 N9 2 1.266(4) no O91 Na3 1_565 2.454(3) no O91 OW1 . 3.138(3) no O92 OW1 4_566 2.951(4) no O93 N9 2 1.222(4) no O93 Na1 3_565 2.839(3) no O93 Na3 1_565 3.103(3) no O93 OW1 . 3.143(4) no O93 OW1 3_565 3.176(4) no O101 OW1 . 3.247(4) no O102 OW2 1_565 2.953(4) no O102 OW1 . 4.129(4) no O103 OW1 . 3.002(4) no O103 OW2 1_565 3.090(4) no OW1 Na3 1_565 2.352(3) no OW1 O13 1_565 3.099(4) yes OW1 O72 4_565 2.873(3) yes OW1 O92 4_565 2.952(4) yes OW1 O73 4_565 3.111(4) no OW1 O93 3_565 3.176(4) no OW2 Na4 4_545 2.387(3) no OW2 O61 3_645 2.964(4) yes OW2 O102 1_545 2.954(4) yes OW2 O103 1_545 3.090(4) no OW2 O63 3_645 3.197(4) no OW2 O22 4 3.248(4) no OW2 N10 1_545 3.423(4) no