#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007260.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_2007260 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 576 _journal_page_last 578 _publ_section_title ; Er~2~Al~2~(O^i^Pr)~12~(HO^i^Pr)~2~, a Novel Heterobimetallic Alkoxide ; loop_ _publ_author_name 'Kritikos, Mikael' 'Wijk, Maria' 'Westin, Gunnar' _chemical_formula_moiety 'C42 H100 Al2 Er2 O14' _chemical_formula_sum 'C42 H100 Al2 Er2 O14' _chemical_formula_weight 1217.70 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.797(3) _cell_length_b 11.933(3) _cell_length_c 12.939(3) _cell_angle_alpha 82.4570(10) _cell_angle_beta 66.7620(10) _cell_angle_gamma 70.9850(10) _cell_volume 1448.2(6) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.396 _diffrn_ambient_temperature 150(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Er .147833(11) .372695(9) .438328(8) .02189(5) Uani d . 1 . Er Al .21054(8) .24321(7) .21332(7) .0250(2) Uani d . 1 . Al O1 .0861(2) .5687(2) .4623(2) .0248(4) Uani d . 1 . O O2 .1145(2) .3884(2) .2678(2) .0255(4) Uani d . 1 . O O3 .2034(2) .1921(2) .3510(2) .0280(4) Uani d . 1 . O O4 .3778(2) .3653(2) .2990(2) .0329(4) Uani d . 1 . O O5 .3832(2) .2437(2) .1336(2) .0330(4) Uani d . 1 . O O6 .1491(2) .1768(2) .1438(2) .0373(5) Uani d . 1 . O O7 .2339(2) .2978(2) .5552(2) .0374(5) Uani d . 1 . O C1 .0638(3) .4965(3) .2137(3) .0332(6) Uani d . 1 . C H1 -.0006(3) .5573(3) .2734(3) .040(10) Uiso calc R 1 . H C2 .1847(4) .6345(4) .4291(4) .0494(9) Uani d . 1 . C H2 .2735(4) .5821(4) .3745(4) .059 Uiso calc R 1 . H C3 .2879(4) .0797(3) .3770(3) .0475(8) Uani d . 1 . C H3 .3640(4) .0949(3) .3936(3) .057 Uiso calc R 1 . H C4 .5080(3) .3576(3) .3101(3) .0400(7) Uani d . 1 . C H4 .4835(3) .3992(3) .3811(3) .048 Uiso calc R 1 . H C5 .4728(4) .1880(4) .0272(3) .0525(9) Uani d . 1 . C H5 .4409(4) .1193(4) .0234(3) .063 Uiso calc R 1 . H C6 .0193(4) .1630(3) .1570(3) .0421(7) Uani d . 1 . C H6 -.0585(4) .2321(3) .2005(3) .050 Uiso calc R 1 . H C7 .3083(5) .2404(4) .6236(4) .0617(11) Uani d . 1 . C H7 .3860(5) .1729(4) .5774(4) .074 Uiso calc R 1 . H C1A .2220(5) .6495(5) .5236(4) .0726(14) Uani d . 1 . C H1A1 .256(4) .5717(6) .556(2) .109 Uiso calc R 1 . H H1A2 .297(3) .688(3) .4963(8) .109 Uiso calc R 1 . H H1A3 .1385(12) .699(3) .5818(16) .109 Uiso calc R 1 . H C1B .1453(8) .7405(5) .3649(6) .100(2) Uani d . 1 . C H1B1 .225(2) .773(3) .330(4) .150 Uiso calc R 1 . H H1B2 .121(6) .7200(11) .306(3) .150 Uiso calc R 1 . H H1B3 .064(4) .7996(19) .4152(10) .150 Uiso calc R 1 . H C2A -.0203(5) .4790(3) .1515(4) .0549(10) Uani d . 1 . C H2A1 -.064(3) .5554(6) .123(3) .082 Uiso calc R 1 . H H2A2 -.095(2) .446(3) .2028(8) .082 Uiso calc R 1 . H H2A3 .0423(8) .425(2) .0886(17) .082 Uiso calc R 1 . H C2B .1841(5) .5419(4) .1370(4) .0652(12) Uani d . 1 . C H2B1 .1463(5) .6207(15) .109(3) .098 Uiso calc R 1 . H H2B2 .244(2) .4876(18) .0734(17) .098 Uiso calc R 1 . H H2B3 .241(2) .547(3) .1786(9) .098 Uiso calc R 1 . H C3A .3585(6) -.0049(4) .2809(4) .0691(13) Uani d . 1 . C H3A1 .416(3) -.0794(13) .3024(12) .104 Uiso calc R 1 . H H3A2 .420(3) .0295(15) .2158(11) .104 Uiso calc R 1 . H H3A3 .2867(6) -.020(3) .261(2) .104 Uiso calc R 1 . H C3B .2030(8) .0288(5) .4782(4) .105(3) Uani d . 1 . C H3B1 .2625(16) -.047(3) .496(3) .157 Uiso calc R 1 . H H3B2 .126(4) .015(5) .4654(17) .157 Uiso calc R 1 . H H3B3 .164(5) .084(2) .5411(12) .157 Uiso calc R 1 . H C4A .5900(4) .2302(4) .3202(4) .0537(9) Uani d . 1 . C H4A1 .6727(19) .2273(4) .336(3) .081 Uiso calc R 1 . H H4A2 .621(3) .1888(8) .2496(10) .081 Uiso calc R 1 . H H4A3 .5295(11) .1917(9) .3817(18) .081 Uiso calc R 1 . H C4B .5917(4) .4214(5) .2133(5) .0685(13) Uani d . 1 . C H4B1 .676(2) .422(3) .2242(17) .103 Uiso calc R 1 . H H4B2 .5336(15) .5033(11) .210(2) .103 Uiso calc R 1 . H H4B3 .620(4) .381(2) .1428(6) .103 Uiso calc R 1 . H C5A .6212(5) .1386(8) .0203(6) .127(3) Uani d . 1 . C H5A1 .6789(17) .092(6) -.049(3) .190 Uiso calc R 1 . H H5A2 .6241(11) .088(5) .086(3) .190 Uiso calc R 1 . H H5A3 .659(3) .2036(8) .019(6) .190 Uiso calc R 1 . H C5B .4555(10) .2672(7) -.0644(4) .144(4) Uani d . 1 . C H5B1 .523(6) .229(3) -.1363(5) .216 Uiso calc R 1 . H H5B2 .473(8) .341(3) -.058(4) .216 Uiso calc R 1 . H H5B3 .359(3) .285(6) -.062(4) .216 Uiso calc R 1 . H C6A -.0002(5) .0517(4) .2207(5) .0679(12) Uani d . 1 . C H6A1 -.0926(18) .0455(18) .231(3) .102 Uiso calc R 1 . H H6A2 .005(4) .0539(16) .2944(14) .102 Uiso calc R 1 . H H6A3 .074(2) -.0170(5) .1784(16) .102 Uiso calc R 1 . H C6B .0131(6) .1633(5) .0427(5) .0740(14) Uani d . 1 . C H6B1 -.074(2) .147(4) .0509(5) .111 Uiso calc R 1 . H H6B2 .095(2) .102(3) -.0041(12) .111 Uiso calc R 1 . H H6B3 .014(4) .2409(13) .0071(15) .111 Uiso calc R 1 . H C7A .3813(5) .3154(5) .6457(4) .0639(11) Uani d . 1 . C H7A1 .436(3) .2706(12) .691(3) .096 Uiso calc R 1 . H H7A2 .3111(5) .3867(17) .687(3) .096 Uiso calc R 1 . H H7A3 .445(3) .338(3) .5741(4) .096 Uiso calc R 1 . H C7B .2288(7) .1862(5) .7221(5) .084(2) Uani d . 1 . C H7B1 .2930(8) .132(2) .7559(16) .126 Uiso calc R 1 . H H7B2 .181(3) .142(2) .7011(6) .126 Uiso calc R 1 . H H7B3 .159(2) .2478(6) .7764(12) .126 Uiso calc R 1 . H H100 .390(3) .331(3) .2411(8) .052(12) Uiso d 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 Er .02069(7) .02341(7) .02076(7) -.00367(5) -.00900(5) -.00113(4) Al .0246(4) .0265(4) .0242(4) -.0064(3) -.0096(3) -.0035(3) O1 .0238(9) .0267(9) .0261(9) -.0121(7) -.0085(7) .0015(7) O2 .0271(9) .0257(9) .0228(9) -.0037(7) -.0118(7) -.0003(7) O3 .0309(10) .0233(9) .0282(9) -.0040(8) -.0131(8) .0008(7) O4 .0234(9) .0450(12) .0317(10) -.0104(9) -.0095(8) -.0071(9) O5 .0279(10) .0419(12) .0263(10) -.0096(9) -.0051(8) -.0090(8) O6 .0351(11) .0434(12) .0385(11) -.0135(9) -.0150(9) -.0093(9) O7 .0386(11) .0401(12) .0336(11) -.0019(9) -.0223(9) .0018(9) C1 .040(2) .0290(14) .0294(14) -.0029(12) -.0180(12) .0006(11) C2 .047(2) .048(2) .063(2) -.032(2) -.019(2) .008(2) C3 .059(2) .028(2) .055(2) -.0020(15) -.031(2) .0032(14) C4 .0264(14) .053(2) .046(2) -.0124(13) -.0152(13) -.0120(15) C5 .040(2) .073(3) .036(2) -.011(2) -.0038(14) -.022(2) C6 .035(2) .041(2) .055(2) -.0130(13) -.0178(15) -.0065(15) C7 .084(3) .054(2) .063(3) -.009(2) -.056(2) .011(2) C1A .076(3) .105(4) .072(3) -.065(3) -.033(2) .000(3) C1B .143(6) .083(4) .115(5) -.087(4) -.064(4) .053(4) C2A .077(3) .043(2) .062(2) -.007(2) -.054(2) .006(2) C2B .063(3) .047(2) .073(3) -.018(2) -.019(2) .027(2) C3A .077(3) .037(2) .064(3) .010(2) -.018(2) -.002(2) C3B .158(6) .045(3) .055(3) -.006(3) -.009(3) .019(2) C4A .035(2) .064(2) .058(2) -.001(2) -.021(2) -.010(2) C4B .042(2) .076(3) .090(3) -.037(2) -.011(2) -.002(3) C5A .038(2) .222(9) .093(4) .010(4) -.005(3) -.096(5) C5B .178(8) .121(6) .029(2) .043(5) -.004(3) -.002(3) C6A .053(2) .064(3) .084(3) -.030(2) -.016(2) .011(2) C6B .092(4) .085(3) .083(3) -.041(3) -.062(3) .011(3) C7A .065(3) .080(3) .062(3) -.016(2) -.045(2) .002(2) C7B .103(4) .085(4) .079(3) -.032(3) -.058(3) .037(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 Er O7 . 2.040(2) y Er O1 . 2.241(2) y Er O1 2_566 2.245(2) ? Er O2 . 2.346(2) y Er O3 . 2.355(2) y Er O4 . 2.406(2) y Er Al . 3.2041(10) y Er Er 2_566 3.5918(7) y Al O6 . 1.697(2) y Al O5 . 1.740(2) y Al O2 . 1.774(2) y Al O3 . 1.785(2) y O1 C2 . 1.424(4) ? O1 Er 2_566 2.245(2) ? O2 C1 . 1.435(3) ? O3 C3 . 1.439(4) ? O4 C4 . 1.442(3) ? O4 O5 . 2.710(3) ? O5 C5 . 1.430(4) ? O6 C6 . 1.405(4) ? O7 C7 . 1.394(4) ? C1 C2A . 1.503(5) ? C1 C2B . 1.505(5) ? C2 C1B 2_566 1.457(7) ? C2 C1A 2_566 1.478(6) ? C3 C3B . 1.460(7) ? C3 C3A . 1.493(6) ? C4 C4B . 1.507(6) ? C4 C4A . 1.508(5) ? C5 C5B . 1.449(7) ? C5 C5A . 1.486(6) ? C6 C6A . 1.499(6) ? C6 C6B . 1.506(6) ? C7 C7B . 1.435(7) ? C7 C7A . 1.487(6) ? _cod_database_code 2007260