#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008580.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_2008580
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  856
_journal_page_last  858
_publ_section_title
;
A trimeric aluminium alkoxide: methoxy aluminium dichloride
;
loop_
_publ_author_name
  'Gelbrich, Thomas'
_chemical_formula_sum  'C3 H9 Al3 Cl6 O3'
_chemical_formula_weight  386.74
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  10.5030(10)
_cell_length_b  13.889(2)
_cell_length_c  10.6780(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.68(2)
_cell_angle_gamma  90.00
_cell_volume  1557.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  1.650
_diffrn_ambient_temperature  213(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
  Cl1  .50008(6)  .58971(4)  .23505(6)  .04145(14) Uani d . 1 . . Cl
  Cl2  .63155(7)  .60979(5)  .54259(5)  .05026(17) Uani d . 1 . . Cl
  Cl3  .96743(6)  .63586(5)  .04631(6)  .04322(14) Uani d . 1 . . Cl
  Cl4 1.02382(6)  .46806(5)  .29243(6)  .04331(15) Uani d . 1 . . Cl
  Cl5  .81501(6)  .24820(4)  .22039(6)  .04267(14) Uani d . 1 . . Cl
  Cl6  .51816(6)  .33770(4)  .12874(6)  .04227(14) Uani d . 1 . . Cl
  Al1  .65229(6)  .56244(5)  .35760(6)  .03060(14) Uani d . 1 . . Al
  Al2  .89091(6)  .54528(5)  .18404(6)  .02950(14) Uani d . 1 . . Al
  Al3  .69765(6)  .37010(5)  .20455(6)  .02885(14) Uani d . 1 . . Al
  O1  .79280(14)  .61405(12)  .28842(14)  .0355(3) Uani d . 1 . . O
  O2  .77311(13)  .46515(11)  .11627(13)  .0279(3) Uani d . 1 . . O
  O3  .69371(14)  .43611(11)  .35046(13)  .0308(3) Uani d . 1 . . O
  C1  .8181(4)  .7165(2)  .3107(4)  .0840(14) Uani d . 1 . . C
  H1A  .8910  .7365  .2621  .104(13) Uiso calc PR  .52(5) . . H
  H1B  .8358  .7269  .3990  .104(13) Uiso calc PR  .52(5) . . H
  H1C  .7442  .7540  .2855  .104(13) Uiso calc PR  .52(5) . . H
  H1D  .7564  .7418  .3690  .104(13) Uiso calc PR  .48(5) . . H
  H1E  .8116  .7514  .2321  .104(13) Uiso calc PR  .48(5) . . H
  H1F  .9032  .7242  .3456  .104(13) Uiso calc PR  .48(5) . . H
  C2  .7295(2)  .4786(2)  -.0147(2)  .0427(6) Uani d . 1 . . C
  H2A  .7732  .5333  -.0509  .045(7) Uiso calc PR  .61(3) . . H
  H2B  .6384  .4902  -.0164  .045(7) Uiso calc PR  .61(3) . . H
  H2C  .7483  .4211  -.0627  .045(7) Uiso calc PR  .61(3) . . H
  H2D  .6667  .4298  -.0358  .045(7) Uiso calc PR  .39(3) . . H
  H2E  .8015  .4729  -.0703  .045(7) Uiso calc PR  .39(3) . . H
  H2F  .6916  .5419  -.0240  .045(7) Uiso calc PR  .39(3) . . H
  C3  .7272(3)  .3840(2)  .4681(2)  .0443(6) Uani d . 1 . . C
  H3A  .7212  .4277  .5387  .048(7) Uiso calc PR  .74(3) . . H
  H3B  .8135  .3596  .4629  .048(7) Uiso calc PR  .74(3) . . H
  H3C  .6688  .3307  .4795  .048(7) Uiso calc PR  .74(3) . . H
  H3D  .7478  .3176  .4487  .048(7) Uiso calc PR  .26(3) . . H
  H3E  .6555  .3857  .5245  .048(7) Uiso calc PR  .26(3) . . H
  H3F  .8002  .4146  .5079  .048(7) Uiso calc PR  .26(3) . . 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
  Cl1  .0387(3)  .0436(3)  .0418(3)  .0080(2)  -.0108(2)  -.0034(2)
  Cl2  .0584(4)  .0630(4)  .0294(3)  .0077(3)  .0017(2)  -.0134(3)
  Cl3  .0436(3)  .0455(3)  .0406(3)  -.0090(3)  .0029(2)  .0074(2)
  Cl4  .0340(3)  .0573(4)  .0384(3)  .0042(2)  -.0091(2)  .0030(3)
  Cl5  .0454(3)  .0350(3)  .0473(3)  .0105(2)  -.0074(2)  -.0016(2)
  Cl6  .0360(3)  .0394(3)  .0511(3)  -.0065(2)  -.0102(2)  .0012(2)
  Al1  .0300(3)  .0367(3)  .0250(3)  .0026(3)  -.0003(2)  -.0042(2)
  Al2  .0267(3)  .0352(3)  .0266(3)  -.0017(2)  -.0007(2)  -.0013(2)
  Al3  .0301(3)  .0289(3)  .0275(3)  .0010(2)  -.0035(2)  .0000(2)
  O1  .0328(8)  .0351(8)  .0387(8)  -.0041(6)  .0029(6)  -.0097(7)
  O2  .0284(7)  .0326(7)  .0226(6)  -.0009(6)  -.0042(5)  -.0003(6)
  O3  .0339(7)  .0347(8)  .0236(7)  .0045(6)  -.0017(6)  .0023(6)
  C1  .070(2)  .0519(18)  .131(4)  -.0270(16)  .044(2)  -.047(2)
  C2  .0408(12)  .0614(16)  .0255(10)  -.0096(11)  -.0085(9)  .0064(10)
  C3  .0507(14)  .0552(15)  .0271(11)  .0108(12)  -.0004(9)  .0094(10)
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
  Cl1 Al1 . 2.0883(9) yes
  Cl2 Al1 . 2.0949(9) yes
  Cl3 Al2 . 2.1019(9) yes
  Cl4 Al2 . 2.0974(9) yes
  Cl5 Al3 . 2.1000(9) yes
  Cl6 Al3 . 2.0917(9) yes
  Al1 O1 . 1.8064(17) yes
  Al1 O3 . 1.8096(17) yes
  Al2 O1 . 1.8007(16) yes
  Al2 O2 . 1.8088(16) yes
  Al3 O3 . 1.8081(16) yes
  Al3 O2 . 1.8101(16) yes
  Al1 Al2 . 3.1433(11) yes
  Al1 Al3 . 3.1703(10) yes
  Al2 Al3 . 3.1778(10) yes
  O1 C1 . 1.467(3) ?
  O2 C2 . 1.478(2) ?
  O3 C3 . 1.488(3) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C1 H1C .  .9700 ?
  C1 H1D .  .9700 ?
  C1 H1E .  .9700 ?
  C1 H1F .  .9700 ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C2 H2C .  .9700 ?
  C2 H2D .  .9700 ?
  C2 H2E .  .9700 ?
  C2 H2F .  .9700 ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C3 H3C .  .9700 ?
  C3 H3D .  .9700 ?
  C3 H3E .  .9700 ?
  C3 H3F .  .9700 ?