#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008905.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_2008905
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1449
_journal_page_last  1451
_publ_section_title
;
\m-Oxo-bis[mer-trichlorobis(tetrahydrofuran)zirconium(IV)]
;
loop_
_publ_author_name
  'Guan, Jingwen'
  'Siebel, Eric'
  'Fischer, R. Dieter'
_chemical_formula_moiety  '(C4 H8 O)2 Cl3 Zr O Zr Cl3 (C4 H8 O)2 '
_chemical_formula_sum  'C16 H32 Cl6 O5 Zr2'
_chemical_formula_structural  '[ZrCl~3~(THF)~2~]~2~(\m-O)'
_chemical_formula_analytical  'C16 H30 O5 Cl6 Zr2'
_chemical_formula_iupac  '[ZrCl3  (C4 H8 O)2]2 O'
_chemical_formula_weight  699.56
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  15.689(6)
_cell_length_b  11.025(6)
_cell_length_c  17.641(9)
_cell_angle_alpha  90.00
_cell_angle_beta  113.69(7)
_cell_angle_gamma  90.00
_cell_volume  2794.(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.663
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0436
_refine_ls_wR_factor_obs  0.1104
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
  Zr 0.36911(2) 0.34704(2) 0.22495(2) 0.04290(13) Uani d . 1 . Zr
  Cl1 0.33405(8) 0.16883(8) 0.13446(6) 0.0648(2) Uani d . 1 . Cl
  Cl2 0.37778(8) 0.54499(8) 0.29089(6) 0.0694(3) Uani d . 1 . Cl
  Cl3 0.37036(8) 0.23894(9) 0.34475(5) 0.0679(3) Uani d . 1 . Cl
  O 0.5000 0.3391(3) 0.2500 0.0582(8) Uani d S 1 . O
  O1 0.3464(2) 0.4559(2) 0.11102(13) 0.0548(5) Uani d . 1 . O
  O2 0.2110(2) 0.3714(3) 0.1764(2) 0.0600(6) Uani d . 1 . O
  C1 0.3846(3) 0.4195(4) 0.0512(2) 0.0630(9) Uani d . 1 . C
  H1A 0.3455(3) 0.3585(4) 0.0136(2) 0.150(7) Uiso calc R 1 . H
  H1B 0.4469(3) 0.3867(4) 0.0793(2) 0.150(7) Uiso calc R 1 . H
  C2 0.3866(4) 0.5315(5) 0.0054(3) 0.089(2) Uani d . 1 . C
  H2A 0.4473(4) 0.5699(5) 0.0297(3) 0.150(7) Uiso calc R 1 . H
  H2B 0.3724(4) 0.5136(5) -0.0523(3) 0.150(7) Uiso calc R 1 . H
  C3 0.3144(6) 0.6105(6) 0.0131(4) 0.125(3) Uani d . 1 . C
  H3A 0.3309(6) 0.6953(6) 0.0129(4) 0.150(7) Uiso calc R 1 . H
  H3B 0.2547(6) 0.5965(6) -0.0324(4) 0.150(7) Uiso calc R 1 . H
  C4 0.3109(5) 0.5781(5) 0.0910(3) 0.107(2) Uani d . 1 . C
  H4A 0.2473(5) 0.5821(5) 0.0866(3) 0.150(7) Uiso calc R 1 . H
  H4B 0.3485(5) 0.6338(5) 0.1340(3) 0.150(7) Uiso calc R 1 . H
  C5 0.1605(3) 0.4046(5) 0.2271(3) 0.0804(12) Uani d . 1 . C
  H5A 0.1757(3) 0.4869(5) 0.2475(3) 0.150(7) Uiso calc R 1 . H
  H5B 0.1766(3) 0.3503(5) 0.2740(3) 0.150(7) Uiso calc R 1 . H
  C6 0.0598(4) 0.3944(7) 0.1726(5) 0.108(2) Uani d . 1 . C
  H6A 0.0327(4) 0.3242(7) 0.1876(5) 0.150(7) Uiso calc R 1 . H
  H6B 0.0266(4) 0.4664(7) 0.1769(5) 0.150(7) Uiso calc R 1 . H
  C7 0.0555(4) 0.3818(9) 0.0895(4) 0.126(3) Uani d . 1 . C
  H7A 0.0064(4) 0.3257(9) 0.0581(4) 0.150(7) Uiso calc R 1 . H
  H7B 0.0425(4) 0.4596(9) 0.0616(4) 0.150(7) Uiso calc R 1 . H
  C8 0.1420(4) 0.3377(7) 0.0954(3) 0.098(2) Uani d . 1 . C
  H8A 0.1576(4) 0.3729(7) 0.0522(3) 0.150(7) Uiso calc R 1 . H
  H8B 0.1397(4) 0.2502(7) 0.0891(3) 0.150(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
  Zr 0.0550(2) 0.0382(2) 0.0368(2) -0.00284(10) 0.01989(13) -0.00288(9)
  Cl1 0.0882(6) 0.0475(4) 0.0582(5) -0.0078(4) 0.0288(4) -0.0144(3)
  Cl2 0.1012(7) 0.0489(4) 0.0619(5) -0.0069(4) 0.0367(5) -0.0166(4)
  Cl3 0.0967(7) 0.0614(5) 0.0511(4) -0.0092(4) 0.0353(5) 0.0058(4)
  O 0.056(2) 0.063(2) 0.054(2) 0.000 0.020(2) 0.000
  O1 0.0765(15) 0.0491(12) 0.0469(11) 0.0118(11) 0.0332(11) 0.0046(9)
  O2 0.0616(14) 0.0660(15) 0.0541(12) 0.0011(12) 0.0250(11) -0.0107(11)
  C1 0.086(2) 0.069(2) 0.0437(15) 0.020(2) 0.035(2) 0.0034(15)
  C2 0.125(4) 0.087(3) 0.085(3) 0.036(3) 0.073(3) 0.033(3)
  C3 0.189(7) 0.102(4) 0.133(5) 0.079(5) 0.116(5) 0.066(4)
  C4 0.178(6) 0.076(3) 0.108(4) 0.069(4) 0.102(4) 0.044(3)
  C5 0.085(3) 0.092(3) 0.082(3) 0.011(2) 0.052(2) -0.005(2)
  C6 0.083(3) 0.108(4) 0.148(5) 0.012(3) 0.064(4) 0.000(4)
  C7 0.076(3) 0.188(8) 0.094(4) 0.002(4) 0.012(3) 0.018(5)
  C8 0.071(3) 0.145(6) 0.066(3) -0.004(3) 0.016(2) -0.032(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
  Zr O . 1.9212(10) yes
  Zr O1 . 2.243(2) yes
  Zr O2 . 2.292(3) yes
  Zr Cl3 . 2.4194(13) yes
  Zr Cl1 . 2.4506(13) yes
  Zr Cl2 . 2.4510(14) yes
  O Zr 6_656 1.9212(10) ?
  O1 C4 . 1.448(5) ?
  O1 C1 . 1.465(4) ?
  O2 C8 . 1.453(5) ?
  O2 C5 . 1.459(4) ?
  C1 C2 . 1.483(6) ?
  C2 C3 . 1.477(7) ?
  C3 C4 . 1.443(6) ?
  C5 C6 . 1.487(8) ?
  C6 C7 . 1.446(9) ?
  C7 C8 . 1.405(9) ?