#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006898.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_2006898
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  29
_journal_page_last  31
_publ_section_title
;
(Tb~0.9~,Er~0.1~)~4~TiO(O^i^Pr)~14~, a Novel Penta-Nuclear Oxo-Alkoxide
;
loop_
_publ_author_name
  'Marat Moustiakimov'
  'Mikael Kritikos'
  'Gunnar Westin'
_chemical_formula_sum  'C42 H98 Er0.40 O15 Tb3.60 Ti'
_chemical_formula_iupac  '[Er0.40 Tb3.60 Ti O (C3 H7 O)14]'
_chemical_formula_weight  1530.12
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 41 c d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-y, x+1/2, z+1/4'
  'y+1/2, -x, z+3/4'
  'x, -y, z+1/2'
  '-x+1/2, y+1/2, z'
  '-y, -x+1/2, z+3/4'
  'y+1/2, x, z+1/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, -y+1, z+1'
  '-y+1/2, x+1, z+3/4'
  'y+1, -x+1/2, z+5/4'
  'x+1/2, -y+1/2, z+1'
  '-x+1, y+1, z+1/2'
  '-y+1/2, -x+1, z+5/4'
  'y+1, x+1/2, z+3/4'
_cell_length_a  21.4236(9)
_cell_length_b  21.4236(9)
_cell_length_c  25.757(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  11821.8(17)
_cell_formula_units_Z  8
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.719
_diffrn_ambient_temperature  170(2)
_refine_ls_R_factor_obs  .0238
_refine_ls_wR_factor_obs  .0597
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
  Tb1  .41506(2)  .08636(2)  .371432(12)  .03578(8) Uani d P  .90 . Tb
  Tb2  .44011(2)  -.05904(2)  .426368(14)  .03443(8) Uani d P  .90 . Tb
  Er1  .41506(2)  .08636(2)  .371432(12)  .03578(8) Uani d P  .10 . Er
  Er2  .44011(2)  -.05904(2)  .426368(14)  .03443(8) Uani d P  .10 . Er
  Ti1  .5000  .0000  .28555(6)  .0378(3) Uani d S 1 . Ti
  O1  .5086(3)  .1354(3)  .3826(2)  .0437(14) Uani d . 1 . O
  O2  .3642(3)  -.0083(3)  .3834(2)  .0452(14) Uani d . 1 . O
  O3  .3994(3)  -.1021(3)  .4896(2)  .0525(12) Uani d . 1 . O
  O4  .4324(3)  .0657(3)  .2880(2)  .0443(11) Uani d . 1 . O
  O5  .5464(2)  -.0468(2)  .4521(2)  .0366(9) Uani d . 1 . O
  O6  .3482(3)  .1550(3)  .3786(2)  .0533(12) Uani d . 1 . O
  O7  .4524(3)  -.0514(3)  .2482(3)  .076(2) Uani d . 1 . O
  O8  .5000  .0000  .3580(2)  .0337(12) Uani d S 1 . O
  C1  .5289(5)  .1969(4)  .3705(5)  .071(3) Uani d . 1 . C
  H1  .5281  .2012  .3318  .080 Uiso calc R 1 . H
  C2  .3035(7)  -.0213(8)  .3754(9)  .125(5) Uani d U 1 . C
  H2  .3117  -.0331  .3385  .080 Uiso calc R 1 . H
  C3  .3757(6)  -.1389(5)  .5310(4)  .080(3) Uani d . 1 . C
  H3  .3971  -.1804  .5298  .080 Uiso calc R 1 . H
  C4  .4133(4)  .1000(4)  .2438(3)  .051(2) Uani d . 1 . C
  H4  .4289  .0787  .2118  .080 Uiso calc R 1 . H
  C5  .5709(4)  -.0681(4)  .5012(3)  .048(2) Uani d . 1 . C
  H5  .5493  -.0448  .5296  .080 Uiso calc R 1 . H
  C6  .3021(7)  .2005(6)  .3829(7)  .113(5) Uani d . 1 . C
  H6  .2679  .1783  .3640  .080 Uiso calc R 1 . H
  C7  .4009(6)  -.0645(5)  .2172(5)  .078(4) Uani d . 1 . C
  H7  .3673  -.0325  .2218  .080 Uiso calc R 1 . H
  C8  .4937(6)  .2435(5)  .3902(6)  .105(5) Uani d U 1 . C
  H8A  .492(2)  .2395(17)  .4280(6)  .080 Uiso calc R 1 . H
  H8B  .4515(11)  .241(2)  .376(2)  .080 Uiso calc R 1 . H
  H8C  .5124(18)  .2838(5)  .381(2)  .080 Uiso calc R 1 . H
  C9  .5963(5)  .2076(6)  .3881(6)  .089(4) Uani d . 1 . C
  H9A  .6071(12)  .2517(8)  .384(2)  .080 Uiso calc R 1 . H
  H9B  .6244(5)  .182(2)  .3671(18)  .080 Uiso calc R 1 . H
  H9C  .6004(8)  .196(3)  .4247(9)  .080 Uiso calc R 1 . H
  C10  .2801(9)  -.0795(8)  .3861(10)  .198(10) Uani d U 1 . C
  H10A  .3111(16)  -.1036(15)  .406(3)  .080 Uiso calc R 1 . H
  H10B  .271(3)  -.1010(14)  .3535(10)  .080 Uiso calc R 1 . H
  H10C  .242(2)  -.0754(8)  .407(2)  .080 Uiso calc R 1 . H
  C11  .2621(7)  .0168(8)  .3621(8)  .178(8) Uani d U 1 . C
  H11A  .247(3)  .006(2)  .3273(13)  .080 Uiso calc R 1 . H
  H11B  .2797(12)  .0590(10)  .362(3)  .080 Uiso calc R 1 . H
  H11C  .2274(17)  .015(3)  .3868(17)  .080 Uiso calc R 1 . H
  C12  .3914(6)  -.1095(6)  .5804(4)  .082(3) Uani d . 1 . C
  H12A  .4365(7)  -.113(3)  .5865(12)  .080 Uiso calc R 1 . H
  H12B  .369(2)  -.130(2)  .6086(5)  .080 Uiso calc R 1 . H
  H12C  .380(3)  -.0654(9)  .5794(9)  .080 Uiso calc R 1 . H
  C13  .3056(7)  -.1499(7)  .5220(6)  .124(6) Uani d . 1 . C
  H13A  .2834(8)  -.1100(8)  .524(3)  .080 Uiso calc R 1 . H
  H13B  .2895(9)  -.178(3)  .5486(17)  .080 Uiso calc R 1 . H
  H13C  .2994(7)  -.168(3)  .4876(13)  .080 Uiso calc R 1 . H
  C14  .3422(4)  .1041(5)  .2416(4)  .070(3) Uani d . 1 . C
  H14A  .3300(4)  .140(2)  .220(2)  .080 Uiso calc R 1 . H
  H14B  .3256(5)  .109(3)  .2767(5)  .080 Uiso calc R 1 . H
  H14C  .3254(5)  .0658(14)  .226(2)  .080 Uiso calc R 1 . H
  C15  .4415(5)  .1649(5)  .2469(6)  .091(4) Uani d . 1 . C
  H15A  .428(3)  .1896(12)  .2169(16)  .080 Uiso calc R 1 . H
  H15B  .4871(5)  .1617(6)  .247(3)  .080 Uiso calc R 1 . H
  H15C  .428(3)  .1854(14)  .2790(15)  .080 Uiso calc R 1 . H
  C16  .5575(5)  -.1390(5)  .5085(5)  .086(4) Uani d . 1 . C
  H16A  .567(3)  -.1509(8)  .5444(8)  .080 Uiso calc R 1 . H
  H16B  .584(2)  -.1632(6)  .485(2)  .080 Uiso calc R 1 . H
  H16C  .5136(9)  -.1475(8)  .501(3)  .080 Uiso calc R 1 . H
  C17  .6400(5)  -.0570(4)  .5061(4)  .064(3) Uani d . 1 . C
  H17A  .6530(7)  -.065(3)  .5420(7)  .080 Uiso calc R 1 . H
  H17B  .6496(6)  -.0138(10)  .497(3)  .080 Uiso calc R 1 . H
  H17C  .6625(5)  -.086(2)  .483(2)  .080 Uiso calc R 1 . H
  C18  .3094(5)  .2535(4)  .3478(6)  .080(3) Uani d . 1 . C
  H18A  .307(3)  .2925(4)  .3676(7)  .080 Uiso calc R 1 . H
  H18B  .276(2)  .2525(17)  .3215(16)  .080 Uiso calc R 1 . H
  H18C  .3502(14)  .2512(18)  .331(2)  .080 Uiso calc R 1 . H
  C19  .2736(6)  .2075(6)  .4288(7)  .110(5) Uani d U 1 . C
  H19A  .254(3)  .1680(11)  .4388(14)  .080 Uiso calc R 1 . H
  H19B  .242(2)  .240(2)  .4260(10)  .080 Uiso calc R 1 . H
  H19C  .3044(8)  .2194(3)  .4551(9)  .080 Uiso calc R 1 . H
  C20  .4205(9)  -.0693(10)  .1618(6)  .133(7) Uani d U 1 . C
  H20A  .448(2)  -.0346(18)  .1534(9)  .080 Uiso calc R 1 . H
  H20B  .3835(9)  -.068(3)  .1395(6)  .080 Uiso calc R 1 . H
  H20C  .442(3)  -.1089(16)  .1563(8)  .080 Uiso calc R 1 . H
  C21  .3770(8)  -.1304(8)  .2302(9)  .172(10) Uani d . 1 . C
  H21A  .3340(14)  -.1349(13)  .218(3)  .080 Uiso calc R 1 . H
  H21B  .378(3)  -.1368(13)  .2678(9)  .080 Uiso calc R 1 . H
  H21C  .404(2)  -.1615(8)  .213(2)  .080 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
  Tb1  .0365(3)  .0359(3)  .03488(13)  .00621(10)  -.00101(14)  .00023(13)
  Tb2  .0342(3)  .0329(3)  .03622(13)  -.00105(10)  .00317(14)  .00206(14)
  Er1  .0365(3)  .0359(3)  .03488(13)  .00621(10)  -.00101(14)  .00023(13)
  Er2  .0342(3)  .0329(3)  .03622(13)  -.00105(10)  .00317(14)  .00206(14)
  Ti1  .046(2)  .039(2)  .0284(7)  .0072(6)  .000  .000
  O1  .044(3)  .037(3)  .050(4)  .005(2)  -.001(3)  -.003(3)
  O2  .031(3)  .054(3)  .050(4)  .003(2)  -.008(3)  .005(3)
  O3  .056(3)  .054(3)  .047(3)  -.015(2)  .012(3)  .007(3)
  O4  .047(3)  .048(3)  .038(3)  .014(2)  -.001(3)  .005(3)
  O5  .034(3)  .039(3)  .036(2)  .011(2)  .005(2)  .000(2)
  O6  .042(3)  .054(4)  .064(3)  .021(2)  .002(3)  .002(3)
  O7  .069(4)  .072(4)  .086(5)  .016(3)  -.033(4)  -.041(4)
  O8  .036(5)  .033(5)  .032(3)  .005(2)  .000  .000
  C1  .084(7)  .035(4)  .095(8)  -.014(4)  -.013(7)  .021(5)
  C2  .099(8)  .112(9)  .165(10)  -.010(7)  -.042(8)  .021(8)
  C3  .093(8)  .079(7)  .069(6)  -.023(6)  .023(6)  .019(6)
  C4  .055(5)  .063(5)  .035(3)  .013(4)  -.003(3)  .007(4)
  C5  .063(5)  .052(5)  .029(3)  .018(4)  -.009(4)  .003(4)
  C6  .114(11)  .079(8)  .147(13)  .066(7)  .042(10)  .031(9)
  C7  .086(7)  .069(6)  .080(8)  .019(5)  -.044(7)  -.029(6)
  C8  .097(8)  .046(6)  .172(13)  -.013(5)  -.013(8)  -.018(8)
  C9  .077(7)  .090(8)  .101(10)  -.031(7)  -.005(7)  .000(7)
  C10  .142(14)  .204(17)  .25(2)  -.075(12)  -.053(14)  .062(14)
  C11  .135(13)  .122(12)  .275(18)  -.033(11)  -.059(15)  -.014(14)
  C12  .085(7)  .108(9)  .054(5)  .008(7)  .015(6)  .019(6)
  C13  .149(13)  .127(11)  .097(9)  -.079(10)  .054(10)  -.005(9)
  C14  .059(5)  .087(7)  .064(6)  .018(5)  -.023(5)  -.001(6)
  C15  .100(9)  .080(8)  .093(9)  .004(6)  .001(7)  .031(7)
  C16  .067(6)  .102(9)  .088(8)  .019(6)  -.010(6)  .051(8)
  C17  .072(6)  .066(6)  .054(6)  .000(5)  -.016(5)  .003(5)
  C18  .091(7)  .047(5)  .103(9)  .025(5)  -.007(7)  .009(5)
  C19  .093(8)  .073(7)  .165(12)  .034(7)  .053(9)  .006(8)
  C20  .176(15)  .156(13)  .068(9)  .052(11)  -.031(10)  -.013(9)
  C21  .128(15)  .145(17)  .24(3)  -.035(13)  -.069(18)  .01(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
  Tb1 O6 . 2.061(4) yes
  Tb1 O4 . 2.226(5) yes
  Tb1 O1 . 2.281(6) yes
  Tb1 O2 . 2.322(6) yes
  Tb1 O5 10_544 2.391(4) yes
  Tb1 O8 . 2.6181(9) yes
  Tb1 Ti1 . 3.4100(11) ?
  Tb1 Er2 10_544 3.4601(5) ?
  Tb1 Tb2 10_544 3.4601(5) ?
  Tb1 Tb2 . 3.4632(5) ?
  Tb1 Er2 . 3.4632(5) ?
  Tb2 O3 . 2.066(5) yes
  Tb2 O2 . 2.247(6) yes
  Tb2 O1 10_544 2.270(6) yes
  Tb2 O5 10_544 2.380(5) yes
  Tb2 O5 . 2.387(5) yes
  Tb2 O8 . 2.520(4) yes
  Tb2 Er1 10_544 3.4601(5) ?
  Tb2 Tb1 10_544 3.4601(5) ?
  Tb2 Er1 . 3.4632(5) ?
  Tb2 Tb2 10_544 3.6035(5) ?
  Tb2 Er2 10_544 3.6035(5) ?
  Er1 O6 . 2.061(4) ?
  Er1 O4 . 2.226(5) ?
  Er1 O1 . 2.281(6) ?
  Er1 O2 . 2.322(6) ?
  Er1 O5 10_544 2.391(4) ?
  Er1 O8 . 2.6181(9) ?
  Er1 Ti1 . 3.4100(11) ?
  Er1 Er2 10_544 3.4601(5) ?
  Er1 Tb2 10_544 3.4601(5) ?
  Er1 Er2 . 3.4632(5) ?
  Er2 O3 . 2.066(5) ?
  Er2 O2 . 2.247(6) ?
  Er2 O1 10_544 2.270(6) ?
  Er2 O5 10_544 2.380(5) ?
  Er2 O5 . 2.387(5) ?
  Er2 O8 . 2.520(4) ?
  Er2 Er1 10_544 3.4601(5) ?
  Er2 Tb1 10_544 3.4601(5) ?
  Er2 Tb2 10_544 3.6035(5) ?
  Er2 Er2 10_544 3.6035(5) ?
  Ti1 O7 10_544 1.783(6) ?
  Ti1 O7 . 1.783(6) yes
  Ti1 O8 . 1.865(6) yes
  Ti1 O4 10_544 2.021(5) ?
  Ti1 O4 . 2.021(5) yes
  Ti1 Tb1 10_544 3.4100(11) ?
  Ti1 Er1 10_544 3.4100(11) ?
  O1 C1 . 1.423(10) yes
  O1 Er2 10_544 2.270(6) ?
  O1 Tb2 10_544 2.270(6) ?
  O2 C2 . 1.347(15) yes
  O3 C3 . 1.420(10) yes
  O4 C4 . 1.414(9) yes
  O5 C5 . 1.442(8) yes
  O5 Er2 10_544 2.380(5) ?
  O5 Tb2 10_544 2.380(5) ?
  O5 Tb1 10_544 2.391(4) ?
  O5 Er1 10_544 2.391(4) ?
  O6 C6 . 1.393(9) yes
  O7 C7 . 1.391(12) yes
  O8 Er2 10_544 2.520(4) ?
  O8 Tb2 10_544 2.520(4) ?
  O8 Tb1 10_544 2.6181(9) ?
  O8 Er1 10_544 2.6181(9) ?
  C1 C8 . 1.349(15) ?
  C1 C9 . 1.530(14) ?
  C2 C11 . 1.25(2) ?
  C2 C10 . 1.37(2) ?
  C3 C12 . 1.46(2) ?
  C3 C13 . 1.54(2) ?
  C4 C15 . 1.519(14) ?
  C4 C14 . 1.526(13) ?
  C5 C17 . 1.505(13) ?
  C5 C16 . 1.556(13) ?
  C6 C19 . 1.34(2) ?
  C6 C18 . 1.46(2) ?
  C7 C20 . 1.49(2) ?
  C7 C21 . 1.54(2) ?