#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200674.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_2200674
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m553
_journal_page_last  m555
_publ_section_title
;
A trigonal-bipyramidal coordinated ytterbium(III) alkyl:
tris(trimethylsilylmethyl)bis(tetrahydrofuran-O)ytterbium(III)
;
loop_
_publ_author_name
  'Niemeyer, Mark'
_chemical_formula_moiety  'C20 H49 O2 Si3 Yb'
_chemical_formula_sum  'C20 H49 O2 Si3 Yb'
_chemical_formula_iupac  '[Yb(CH~2~SiC~3~H~9~)~3~(C~4~H~8~O)~2~]'
_chemical_formula_weight  578.90
_chemical_melting_point  '<293K'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.6627(12)
_cell_length_b  18.549(2)
_cell_length_c  14.742(2)
_cell_angle_alpha  90.00
_cell_angle_beta  95.293(10)
_cell_angle_gamma  90.00
_cell_volume  2903.3(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.324
_diffrn_ambient_temperature  173(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
  Yb  .57857(3)  .991285(13)  .800031(19)  .02393(9) Uani d . 1 . . Yb
  C1  .5584(7) 1.0899(3)  .8998(5)  .0320(15) Uani d . 1 . . C
  H1A  .4683 1.1034  .8908  .057(12) Uiso calc R 1 . . H
  H1B  .5710 1.0688  .9617  .057(12) Uiso calc R 1 . . H
  C2  .4093(7)  .9102(3)  .8101(5)  .0304(15) Uani d . 1 . . C
  H2A  .4263  .8841  .8685  .057(12) Uiso calc R 1 . . H
  H2B  .3333  .9400  .8158  .057(12) Uiso calc R 1 . . H
  C3  .7231(8)  .9619(4)  .6911(6)  .0388(17) Uani d . 1 . . C
  H3A  .7283  .9086  .6914  .057(12) Uiso calc R 1 . . H
  H3B  .6796  .9753  .6312  .057(12) Uiso calc R 1 . . H
  O11  .4596(5) 1.0586(3)  .6887(3)  .0337(11) Uani d . 1 . . O
  O21  .7037(5)  .9281(3)  .9098(4)  .0383(12) Uani d . 1 B . O
  Si11  .6424(2) 1.17531(10)  .90860(15)  .0331(4) Uani d . 1 . . Si
  Si21  .3651(2)  .84187(10)  .72282(14)  .0321(4) Uani d . 1 . . Si
  Si31  .8845(2)  .99302(12)  .68795(16)  .0426(5) Uani d . 1 . . Si
  C12  .3306(9) 1.0815(6)  .6983(7)  .056(3) Uani d . 1 . . C
  H12A  .3292 1.1200  .7448  .070(9) Uiso calc R 1 . . H
  H12B  .2795 1.0404  .7169  .070(9) Uiso calc R 1 . . H
  C13  .2801(11) 1.1090(5)  .6066(7)  .060(3) Uani d . 1 . . C
  H13A  .2153 1.1466  .6119  .070(9) Uiso calc R 1 . . H
  H13B  .2436 1.0695  .5674  .070(9) Uiso calc R 1 . . H
  C14  .3966(11) 1.1400(5)  .5698(6)  .057(3) Uani d . 1 . . C
  H14A  .3875 1.1416  .5024  .070(9) Uiso calc R 1 . . H
  H14B  .4151 1.1890  .5939  .070(9) Uiso calc R 1 . . H
  C15  .4974(10) 1.0872(4)  .6047(5)  .045(2) Uani d . 1 . . C
  H15A  .5049 1.0480  .5600  .070(9) Uiso calc R 1 . . H
  H15B  .5798 1.1118  .6154  .070(9) Uiso calc R 1 . . H
  C22  .7624(9)  .9504(5)  .9986(6)  .047(2) Uani d D 1 . . C
  H22A  .7013  .9756 1.0340  .070(9) Uiso calc R 1 A 1 H
  H22B  .8351  .9825  .9921  .070(9) Uiso calc R 1 A 1 H
  C23  .8045(17)  .8800(6) 1.0438(9)  .050(4) Uiso d PD  .65 B 1 C
  H23A  .8815  .8877 1.0855  .070(9) Uiso calc PR  .65 B 1 H
  H23B  .7378  .8609 1.0795  .070(9) Uiso calc PR  .65 B 1 H
  C24  .8304(14)  .8281(8)  .9706(9)  .057(4) Uiso d PD  .65 B 1 C
  H24A  .8204  .7774  .9895  .070(9) Uiso calc PR  .65 B 1 H
  H24B  .9152  .8350  .9497  .070(9) Uiso calc PR  .65 B 1 H
  C23A  .851(3)  .8916(11) 1.036(2)  .077(11) Uiso d PD  .35 B 2 C
  H23C  .9350  .8953 1.0140  .070(9) Uiso calc PR  .35 B 2 H
  H23D  .8585  .8902 1.1039  .070(9) Uiso calc PR  .35 B 2 H
  C24A  .776(3)  .8298(14)  .9953(11)  .057(7) Uiso d PD  .35 B 2 C
  H24C  .7054  .8185 1.0318  .070(9) Uiso calc PR  .35 B 2 H
  H24D  .8304  .7865  .9936  .070(9) Uiso calc PR  .35 B 2 H
  C25  .7270(11)  .8514(4)  .8996(7)  .062(3) Uani d D 1 . . C
  H25A  .7523  .8416  .8379  .070(9) Uiso calc R 1 B 1 H
  H25B  .6491  .8239  .9074  .070(9) Uiso calc R 1 B 1 H
  C111  .6411(9) 1.2181(5)  .7931(5)  .0427(19) Uani d . 1 . . C
  H11A  .6859 1.1870  .7531  .074(7) Uiso calc R 1 . . H
  H11B  .6830 1.2652  .7988  .074(7) Uiso calc R 1 . . H
  H11C  .5539 1.2246  .7671  .074(7) Uiso calc R 1 . . H
  C112  .5733(11) 1.2444(4)  .9832(6)  .054(3) Uani d . 1 . . C
  H11D  .5820 1.2278 1.0465  .074(7) Uiso calc R 1 . . H
  H11E  .4839 1.2512  .9631  .074(7) Uiso calc R 1 . . H
  H11F  .6179 1.2903  .9787  .074(7) Uiso calc R 1 . . H
  C113  .8099(9) 1.1612(5)  .9564(8)  .056(3) Uani d . 1 . . C
  H11G  .8519 1.1284  .9168  .074(7) Uiso calc R 1 . . H
  H11H  .8113 1.1402 1.0175  .074(7) Uiso calc R 1 . . H
  H11I  .8541 1.2076  .9600  .074(7) Uiso calc R 1 . . H
  C211  .2164(9)  .7933(5)  .7404(7)  .055(2) Uani d . 1 . . C
  H21A  .2230  .7720  .8015  .074(7) Uiso calc R 1 . . H
  H21B  .2022  .7551  .6947  .074(7) Uiso calc R 1 . . H
  H21C  .1458  .8273  .7343  .074(7) Uiso calc R 1 . . H
  C212  .3441(10)  .8837(5)  .6066(5)  .046(2) Uani d . 1 . . C
  H21D  .4248  .9031  .5909  .074(7) Uiso calc R 1 . . H
  H21E  .2823  .9228  .6064  .074(7) Uiso calc R 1 . . H
  H21F  .3141  .8471  .5618  .074(7) Uiso calc R 1 . . H
  C213  .4881(10)  .7713(5)  .7193(8)  .059(3) Uani d . 1 . . C
  H21G  .5004  .7472  .7785  .074(7) Uiso calc R 1 . . H
  H21H  .5674  .7937  .7053  .074(7) Uiso calc R 1 . . H
  H21I  .4615  .7359  .6720  .074(7) Uiso calc R 1 . . H
  C311  .9790(9)  .9431(5)  .6078(7)  .053(2) Uani d . 1 . . C
  H31A  .9384  .9476  .5456  .074(7) Uiso calc R 1 . . H
  H31B  .9840  .8921  .6251  .074(7) Uiso calc R 1 . . H
  H31C 1.0640  .9635  .6106  .074(7) Uiso calc R 1 . . H
  C312  .8874(12) 1.0902(5)  .6561(11)  .088(5) Uani d . 1 . . C
  H31D  .8383 1.0974  .5973  .074(7) Uiso calc R 1 . . H
  H31E  .9747 1.1054  .6515  .074(7) Uiso calc R 1 . . H
  H31F  .8509 1.1190  .7028  .074(7) Uiso calc R 1 . . H
  C313  .9775(11)  .9820(8)  .8026(8)  .092(5) Uani d . 1 . . C
  H31G  .9415 1.0131  .8473  .074(7) Uiso calc R 1 . . H
  H31H 1.0654  .9957  .7977  .074(7) Uiso calc R 1 . . H
  H31I  .9737  .9316  .8221  .074(7) 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
  Yb  .02505(14)  .02125(12)  .02524(13)  -.00121(13)  .00097(9)  -.00065(12)
  C1  .033(4)  .028(3)  .034(4)  -.003(3)  -.003(3)  -.011(3)
  C2  .037(4)  .024(3)  .031(4)  -.007(3)  .007(3)  .002(2)
  C3  .033(4)  .041(4)  .043(4)  .001(3)  .010(3)  -.002(3)
  O11  .037(3)  .038(2)  .026(3)  .008(2)  .002(2)  .009(2)
  O21  .040(3)  .036(3)  .037(3)  .004(2)  -.010(2)  .004(2)
  Si11  .0357(12)  .0260(8)  .0368(11)  -.0035(8)  -.0008(9)  -.0015(8)
  Si21  .0335(12)  .0261(9)  .0362(11)  -.0056(8)  -.0003(9)  -.0020(7)
  Si31  .0333(11)  .0465(12)  .0498(12)  -.0082(10)  .0134(9)  -.0159(10)
  C12  .045(6)  .067(6)  .057(6)  .022(5)  .009(5)  .027(5)
  C13  .062(7)  .055(5)  .060(6)  .014(5)  -.012(5)  .015(5)
  C14  .077(8)  .050(5)  .041(5)  .013(5)  -.003(5)  .013(4)
  C15  .060(6)  .049(4)  .025(4)  .002(4)  .004(4)  .008(3)
  C22  .044(5)  .054(5)  .041(5)  -.003(4)  -.007(4)  -.001(4)
  C25  .083(8)  .035(4)  .061(6)  .015(5)  -.033(5)  .005(4)
  C111  .039(5)  .051(4)  .037(4)  -.008(4)  -.001(3)  .006(3)
  C112  .089(8)  .029(4)  .043(5)  .003(4)  .002(5)  -.010(3)
  C113  .038(5)  .048(5)  .078(7)  -.009(4)  -.018(5)  -.001(4)
  C211  .042(6)  .056(5)  .063(6)  -.021(4)  -.010(5)  .005(4)
  C212  .065(6)  .047(4)  .027(4)  -.001(4)  .006(4)  -.002(3)
  C213  .055(6)  .040(4)  .079(7)  .009(4)  -.007(5)  -.021(4)
  C311  .043(6)  .060(5)  .060(6)  .007(4)  .021(5)  -.008(4)
  C312  .067(9)  .037(5)  .166(14)  -.006(5)  .049(9)  -.010(6)
  C313  .049(6)  .166(14)  .059(7)  -.025(8)  .006(5)  -.043(8)
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
  Yb C1 . 2.369(6) y
  Yb C2 . 2.364(7) y
  Yb C3 . 2.389(7) y
  Yb O11 . 2.341(5) y
  Yb O21 . 2.319(5) y
  C1 Si11 . 1.819(7) ?
  C1 H1A .  .9900 ?
  C1 H1B .  .9900 ?
  C2 Si21 . 1.836(7) ?
  C2 H2A .  .9900 ?
  C2 H2B .  .9900 ?
  C3 Si31 . 1.820(8) ?
  C3 H3A .  .9900 ?
  C3 H3B .  .9900 ?
  O11 C15 . 1.437(9) ?
  O11 C12 . 1.459(11) ?
  O21 C25 . 1.453(9) ?
  O21 C22 . 1.458(10) ?
  Si11 C113 . 1.877(10) ?
  Si11 C111 . 1.878(8) ?
  Si11 C112 . 1.883(9) ?
  Si21 C213 . 1.857(9) ?
  Si21 C211 . 1.863(9) ?
  Si21 C212 . 1.875(8) ?
  Si31 C312 . 1.864(10) ?
  Si31 C311 . 1.867(8) ?
  Si31 C313 . 1.890(12) ?
  C12 C13 . 1.499(13) ?
  C12 H12A .  .9900 ?
  C12 H12B .  .9900 ?
  C13 C14 . 1.514(15) ?
  C13 H13A .  .9900 ?
  C13 H13B .  .9900 ?
  C14 C15 . 1.508(12) ?
  C14 H14A .  .9900 ?
  C14 H14B .  .9900 ?
  C15 H15A .  .9900 ?
  C15 H15B .  .9900 ?
  C22 C23A . 1.512(11) ?
  C22 C23 . 1.514(10) ?
  C22 H22A .  .9900 ?
  C22 H22B .  .9900 ?
  C23 C24 . 1.491(16) ?
  C23 H23A .  .9900 ?
  C23 H23B .  .9900 ?
  C24 C25 . 1.511(10) ?
  C24 H24A .  .9900 ?
  C24 H24B .  .9900 ?
  C23A C24A . 1.491(17) ?
  C23A H23C .  .9900 ?
  C23A H23D .  .9900 ?
  C24A C25 . 1.513(11) ?
  C24A H24C .  .9900 ?
  C24A H24D .  .9900 ?
  C25 H25A .  .9900 ?
  C25 H25B .  .9900 ?
  C111 H11A .  .9800 ?
  C111 H11B .  .9800 ?
  C111 H11C .  .9800 ?
  C112 H11D .  .9800 ?
  C112 H11E .  .9800 ?
  C112 H11F .  .9800 ?
  C113 H11G .  .9800 ?
  C113 H11H .  .9800 ?
  C113 H11I .  .9800 ?
  C211 H21A .  .9800 ?
  C211 H21B .  .9800 ?
  C211 H21C .  .9800 ?
  C212 H21D .  .9800 ?
  C212 H21E .  .9800 ?
  C212 H21F .  .9800 ?
  C213 H21G .  .9800 ?
  C213 H21H .  .9800 ?
  C213 H21I .  .9800 ?
  C311 H31A .  .9800 ?
  C311 H31B .  .9800 ?
  C311 H31C .  .9800 ?
  C312 H31D .  .9800 ?
  C312 H31E .  .9800 ?
  C312 H31F .  .9800 ?
  C313 H31G .  .9800 ?
  C313 H31H .  .9800 ?
  C313 H31I .  .9800 ?