#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012234.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_2012234 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1141 _journal_page_last 1143 _publ_section_title ; Pyridinium tetrakis(nitrato-\k^2^O,O')(2,2':6',2''-terpyridine-\k^3^N)cerate(III) pyridine solvate and bis(methanol-\kO)tris(nitrato-\k^2^O,O')(2,2':6',2''-terpyridine-\k^3^N) cerium(III) ; _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 'Grigoriev, Mikhail S.' 'Den Auwer, Christophe' 'Madic, Charles' _chemical_formula_moiety 'C5 H6 N + , C15 H11 Ce N7 O12 - , C5 H5 N' _chemical_formula_sum 'C25 H22 Ce N9 O12' _chemical_formula_iupac 'C5 H6 N , [Ce (N O3)4 (C15 H11 N3)] , C5 H5 N' _chemical_formula_weight 780.64 _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 13.0982(3) _cell_length_b 12.8311(3) _cell_length_c 17.8255(3) _cell_angle_alpha 90 _cell_angle_beta 91.6958(12) _cell_angle_gamma 90 _cell_volume 2994.52(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.732 _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 Ce .733736(10) .529139(11) .198136(7) .03136(7) Uani d . 1 . . Ce O21 .79533(15) .61973(18) .32866(12) .0552(6) Uani d . 1 . . O O22 .90608(17) .52370(18) .27547(12) .0524(6) Uani d . 1 . . O O23 .92842(19) .5651(2) .39260(12) .0702(7) Uani d . 1 . . O O31 .88429(17) .44686(19) .12580(12) .0513(5) Uani d . 1 . . O O32 .82375(16) .33914(19) .20402(13) .0596(6) Uani d . 1 . . O O33 .96322(19) .3020(2) .14703(17) .0823(8) Uani d . 1 . . O O41 .64897(18) .71389(19) .23144(14) .0640(6) Uani d . 1 . . O O42 .57421(17) .6242(2) .14596(12) .0657(7) Uani d . 1 . . O O43 .5020(2) .7622(3) .18426(16) .0976(11) Uani d . 1 . . O O51 .57251(19) .5138(2) .28102(16) .0651(7) Uani d . 1 . . O O52 .69700(17) .4184(2) .31842(12) .0585(6) Uani d . 1 . . O O53 .5756(2) .4536(3) .39457(14) .0886(10) Uani d . 1 . . O N1 .62730(17) .39159(19) .11991(12) .0389(5) Uani d . 1 . . N N2 .87807(18) .5699(2) .33419(13) .0463(6) Uani d . 1 . . N N3 .89190(18) .3614(2) .15872(14) .0482(6) Uani d . 1 . . N N4 .5730(2) .7018(2) .18760(15) .0562(7) Uani d . 1 . . N N5 .6133(2) .4622(2) .33367(16) .0523(7) Uani d . 1 . . N N6 .1822(2) .6004(3) .19321(17) .0685(8) Uani d . 1 . . N H6A .1965 .5826 .2388 .082 Uiso calc PR .50 . . H N7 .2318(3) .5417(3) .3322(2) .0728(9) Uani d . 1 . . N H7A .2170 .5621 .2872 .087 Uiso calc PR .50 . . H N12 .71769(16) .55058(19) .04721(12) .0360(5) Uani d . 1 . . N N18 .83378(17) .6812(2) .13462(13) .0439(6) Uani d . 1 . . N C2 .5932(2) .3076(3) .15591(17) .0489(7) Uani d . 1 . . C H2A .5991 .3067 .2080 .059 Uiso calc R 1 . . H C3 .5500(2) .2225(3) .12068(19) .0542(8) Uani d . 1 . . C H3A .5275 .1657 .1480 .065 Uiso calc R 1 . . H C4 .5413(2) .2240(3) .04389(19) .0583(9) Uani d . 1 . . C H4A .5140 .1671 .0180 .070 Uiso calc R 1 . . H C5 .5734(2) .3108(3) .00539(17) .0503(7) Uani d . 1 . . C H5A .5663 .3134 -.0466 .060 Uiso calc R 1 . . H C6 .61629(18) .3940(2) .04430(14) .0380(6) Uani d . 1 . . C C7 .6541(2) .4875(2) .00680(15) .0365(6) Uani d . 1 . . C C8 .6258(2) .5114(3) -.06755(17) .0477(7) Uani d . 1 . . C H8A .5813 .4680 -.0946 .057 Uiso calc R 1 . . H C9 .6643(2) .5989(3) -.10007(16) .0549(8) Uani d . 1 . . C H9A .6451 .6161 -.1492 .066 Uiso calc R 1 . . H C10 .7310(2) .6611(3) -.06027(16) .0516(8) Uani d . 1 . . C H10A .7583 .7203 -.0822 .062 Uiso calc R 1 . . H C11 .7576(2) .6344(2) .01430(15) .0404(6) Uani d . 1 . . C C13 .8298(2) .6991(2) .05986(16) .0424(6) Uani d . 1 . . C C14 .8889(2) .7747(3) .0283(2) .0598(9) Uani d . 1 . . C H14A .8867 .7846 -.0234 .072 Uiso calc R 1 . . H C15 .9511(3) .8356(3) .0733(2) .0661(10) Uani d . 1 . . C H15A .9909 .8874 .0522 .079 Uiso calc R 1 . . H C16 .9544(3) .8200(3) .1492(2) .0647(9) Uani d . 1 . . C H16A .9947 .8615 .1810 .078 Uiso calc R 1 . . H C17 .8956(3) .7403(3) .17683(19) .0567(8) Uani d . 1 . . C H17A .8996 .7272 .2281 .068 Uiso calc R 1 . . H C61 .1149(3) .5449(4) .1528(3) .0845(14) Uani d . 1 . . C H61A .0827 .4880 .1740 .101 Uiso calc R 1 . . H C62 .0934(3) .5721(5) .0800(3) .0928(15) Uani d . 1 . . C H62A .0471 .5331 .0511 .111 Uiso calc R 1 . . H C63 .1398(3) .6560(5) .0498(2) .0870(15) Uani d . 1 . . C H63A .1255 .6748 .0002 .104 Uiso calc R 1 . . H C64 .2080(3) .7133(4) .0928(2) .0731(11) Uani d . 1 . . C H64A .2399 .7716 .0734 .088 Uiso calc R 1 . . H C65 .2274(3) .6822(3) .1645(2) .0666(10) Uani d . 1 . . C H65A .2739 .7198 .1942 .080 Uiso calc R 1 . . H C71 .3037(4) .4719(4) .3449(3) .0852(14) Uani d . 1 . . C H71A .3388 .4458 .3044 .102 Uiso calc R 1 . . H C72 .3282(3) .4372(5) .4135(3) .1015(16) Uani d . 1 . . C H72A .3791 .3872 .4201 .122 Uiso calc R 1 . . H C73 .2808(5) .4734(5) .4719(3) .1043(19) Uani d . 1 . . C H73A .2974 .4483 .5196 .125 Uiso calc R 1 . . H C74 .2087(5) .5463(5) .4627(3) .1034(19) Uani d . 1 . . C H74A .1765 .5741 .5040 .124 Uiso calc R 1 . . H C75 .1822(3) .5802(4) .3899(3) .0887(14) Uani d . 1 . . C H75A .1305 .6291 .3822 .106 Uiso calc R 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 Ce .03550(10) .03011(11) .02845(10) .00116(6) .00030(6) -.00032(5) O21 .0537(11) .0558(15) .0559(13) .0111(11) -.0033(10) -.0151(11) O22 .0522(12) .0623(17) .0425(12) .0115(10) -.0048(10) -.0158(10) O23 .0834(16) .0829(19) .0427(12) .0120(15) -.0232(12) -.0131(13) O31 .0570(12) .0517(14) .0455(12) .0098(11) .0077(10) .0015(11) O32 .0604(13) .0483(14) .0709(15) -.0020(11) .0132(11) .0064(12) O33 .0699(15) .0655(19) .112(2) .0302(14) .0158(14) -.0055(16) O41 .0685(14) .0459(15) .0773(16) .0049(12) -.0015(12) -.0091(12) O42 .0674(14) .0783(19) .0506(13) .0343(13) -.0119(11) -.0132(13) O43 .101(2) .107(3) .0849(19) .073(2) .0102(16) .0056(18) O51 .0609(14) .0646(18) .0709(18) .0088(12) .0208(13) .0126(14) O52 .0629(13) .0574(15) .0553(13) .0024(12) .0043(10) .0134(12) O53 .100(2) .121(3) .0460(14) -.0388(19) .0296(14) -.0086(15) N1 .0461(12) .0365(14) .0338(11) -.0033(10) -.0014(9) .0000(10) N2 .0530(14) .0456(16) .0400(13) .0002(13) -.0063(11) -.0081(12) N3 .0498(14) .0454(17) .0492(14) .0056(13) -.0040(12) -.0109(13) N4 .0606(16) .0599(19) .0485(15) .0242(15) .0090(13) .0100(14) N5 .0636(17) .0521(19) .0420(15) -.0166(14) .0144(13) -.0066(13) N6 .0679(18) .072(2) .0648(18) -.0049(17) -.0020(14) .0004(17) N7 .076(2) .076(3) .066(2) -.0040(18) -.0017(18) .0077(17) N12 .0382(11) .0367(13) .0332(11) .0038(10) .0017(9) .0026(10) N18 .0537(13) .0351(14) .0431(13) -.0075(11) .0033(11) .0015(11) C2 .0594(17) .0450(19) .0422(16) -.0094(15) -.0002(13) .0022(14) C3 .0568(17) .044(2) .062(2) -.0126(15) .0017(15) .0009(16) C4 .0586(18) .051(2) .065(2) -.0147(16) -.0043(16) -.0144(17) C5 .0490(16) .056(2) .0453(16) -.0049(15) -.0059(13) -.0097(15) C6 .0323(12) .0455(18) .0361(13) .0053(12) -.0004(10) -.0038(12) C7 .0372(13) .0401(16) .0322(14) .0044(12) .0027(11) -.0010(12) C8 .0475(16) .061(2) .0348(15) .0106(15) -.0036(12) -.0017(14) C9 .0627(18) .067(2) .0347(15) .0153(17) -.0005(14) .0117(16) C10 .0604(18) .052(2) .0426(16) .0051(16) .0069(14) .0173(15) C11 .0453(14) .0389(17) .0372(14) .0057(13) .0082(11) .0046(12) C13 .0448(14) .0343(16) .0484(16) .0045(13) .0088(12) .0078(13) C14 .0652(19) .050(2) .064(2) -.0059(17) .0092(16) .0178(17) C15 .062(2) .049(2) .088(3) -.0153(17) .0139(19) .014(2) C16 .0619(19) .045(2) .087(3) -.0140(17) .0005(18) -.0040(19) C17 .0684(19) .046(2) .0558(19) -.0151(17) -.0018(15) .0004(16) C61 .063(2) .074(3) .117(4) -.018(2) .006(2) -.004(3) C62 .068(2) .116(4) .093(3) -.001(3) -.018(2) -.045(3) C63 .085(3) .121(5) .055(2) .037(3) .001(2) -.014(3) C64 .084(2) .072(3) .064(2) .011(2) .016(2) -.004(2) C65 .065(2) .065(3) .069(2) -.0044(19) -.0019(17) -.017(2) C71 .083(3) .097(4) .076(3) .015(3) .020(2) -.005(2) C72 .075(3) .121(5) .107(4) .009(3) -.014(3) .025(4) C73 .114(4) .129(6) .068(3) -.037(4) -.018(3) -.010(3) C74 .137(5) .087(4) .089(4) -.030(4) .051(4) -.029(3) C75 .066(2) .053(3) .148(5) -.007(2) .022(3) .001(3) 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 Ce O42 . 2.570(2) ? Ce O31 . 2.611(2) ? Ce O22 . 2.611(2) ? Ce O51 . 2.620(2) ? Ce N1 . 2.624(2) ? Ce N18 . 2.625(2) ? Ce O52 . 2.628(2) ? Ce O41 . 2.691(2) ? Ce O21 . 2.703(2) ? Ce N12 . 2.706(2) ? Ce O32 . 2.709(2) ? O21 N2 . 1.260(3) ? O22 N2 . 1.266(3) ? O23 N2 . 1.217(3) ? O31 N3 . 1.247(3) ? O32 N3 . 1.254(3) ? O33 N3 . 1.228(3) ? O41 N4 . 1.256(3) ? O42 N4 . 1.242(4) ? O43 N4 . 1.211(3) ? O51 N5 . 1.256(4) ? O52 N5 . 1.268(3) ? O53 N5 . 1.211(3) ? N1 C2 . 1.338(4) ? N1 C6 . 1.352(3) ? N6 C65 . 1.315(5) ? N6 C61 . 1.329(5) ? N6 H6A . .8600 ? N7 C71 . 1.315(6) ? N7 C75 . 1.328(6) ? N7 H7A . .8600 ? N12 C11 . 1.339(4) ? N12 C7 . 1.353(4) ? N18 C17 . 1.327(4) ? N18 C13 . 1.352(3) ? C2 C3 . 1.372(4) ? C2 H2A . .9300 ? C3 C4 . 1.370(4) ? C3 H3A . .9300 ? C4 C5 . 1.381(5) ? C4 H4A . .9300 ? C5 C6 . 1.382(4) ? C5 H5A . .9300 ? C6 C7 . 1.467(4) ? C7 C8 . 1.399(4) ? C8 C9 . 1.367(5) ? C8 H8A . .9300 ? C9 C10 . 1.367(5) ? C9 H9A . .9300 ? C10 C11 . 1.407(4) ? C10 H10A . .9300 ? C11 C13 . 1.482(4) ? C13 C14 . 1.373(4) ? C14 C15 . 1.370(5) ? C14 H14A . .9300 ? C15 C16 . 1.368(5) ? C15 H15A . .9300 ? C16 C17 . 1.380(5) ? C16 H16A . .9300 ? C17 H17A . .9300 ? C61 C62 . 1.366(7) ? C61 H61A . .9300 ? C62 C63 . 1.356(7) ? C62 H62A . .9300 ? C63 C64 . 1.373(6) ? C63 H63A . .9300 ? C64 C65 . 1.355(5) ? C64 H64A . .9300 ? C65 H65A . .9300 ? C71 C72 . 1.332(7) ? C71 H71A . .9300 ? C72 C73 . 1.312(8) ? C72 H72A . .9300 ? C73 C74 . 1.336(8) ? C73 H73A . .9300 ? C74 C75 . 1.402(8) ? C74 H74A . .9300 ? C75 H75A . .9300 ? _cod_database_code 2012234