#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006532.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_2006532
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_publ_section_title
;
Carbonylchloro(\h^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
;
loop_
_publ_author_name
  'Abboud, Khalil A.'
  'Yin, Jianguo'
  'Jones, William, M.'
_chemical_formula_moiety   '[Ru (C5 H5 ) (C6 H12 O )Cl (C O )]'
_chemical_formula_sum   'C12 H17 Cl O2 Ru'
_chemical_formula_weight   329.78
_symmetry_cell_setting   'Orthorhombic'
_symmetry_space_group_name_H-M   'P n a 21'
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'
_cell_length_a   6.9790(10)
_cell_length_b   15.649(2)
_cell_length_c   12.515(2)
_cell_angle_alpha   90.00
_cell_angle_beta   90.00
_cell_angle_gamma   90.00
_cell_volume   1366.8(3)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.603
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0262
_refine_ls_wR_factor_obs  .0523
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
  Ru  .12238(6)  .44582(2)  .00000(3)  .03653(12) Uani d . 1 . Ru
  Cl  -.1461(3)  .38660(12)  .0974(2)  .0569(5) Uani d . 1 . Cl
  C1  .3850(11)  .3847(5)  -.0696(5)  .054(2) Uani d . 1 . C
  H1  .5099  .3798  -.0344  .065 Uiso calc R 1 . H
  C2  .3234(13)  .4539(5)  -.1338(7)  .056(2) Uani d . 1 . C
  H2  .4003  .5040  -.1530  .067 Uiso calc R 1 . H
  C3  .1457(12)  .4301(5)  -.1805(5)  .059(2) Uani d . 1 . C
  H3  .0746  .4629  -.2342  .071 Uiso calc R 1 . H
  C4  .0942(10)  .3518(5)  -.1400(6)  .056(2) Uani d . 1 . C
  H4  -.0217  .3199  -.1590  .067 Uiso calc R 1 . H
  C5  .2417(11)  .3228(5)  -.0697(6)  .057(2) Uani d . 1 . C
  H5  .2469  .2671  -.0339  .069 Uiso calc R 1 . H
  C6  .0105(10)  .5528(4)  -.0109(10)  .057(2) Uani d . 1 . C
  O6  -.0477(9)  .6188(4)  -.0277(6)  .097(3) Uani d . 1 . O
  O7  .3393(7)  .4322(3)  .1994(4)  .0516(12) Uani d . 1 . O
  C7  .2558(9)  .4814(5)  .1293(6)  .039(2) Uani d . 1 . C
  C8  .3045(9)  .5730(4)  .1591(6)  .048(2) Uani d . 1 . C
  H8A  .3325  .5764  .2349  .057 Uiso calc R 1 . H
  H8B  .1959  .6098  .1442  .057 Uiso calc R 1 . H
  C9  .4784(11)  .6029(5)  .0948(7)  .068(2) Uani d . 1 . C
  H9A  .5833  .5631  .1053  .081 Uiso calc R 1 . H
  H9B  .4465  .6032  .0194  .081 Uiso calc R 1 . H
  C10  .5406(12)  .6907(5)  .1282(8)  .073(2) Uani d . 1 . C
  H10A  .6497  .7078  .0866  .110 Uiso calc R 1 . H
  H10B  .5743  .6902  .2025  .110 Uiso calc R 1 . H
  H10C  .4376  .7303  .1167  .110 Uiso calc R 1 . H
  C11  .3363(12)  .3382(4)  .1951(6)  .063(2) Uani d . 1 . C
  H11A  .4185  .3182  .1378  .075 Uiso calc R 1 . H
  H11B  .2071  .3182  .1814  .075 Uiso calc R 1 . H
  C12  .4051(12)  .3045(5)  .2988(6)  .066(2) Uani d . 1 . C
  H12A  .4039  .2431  .2970  .098 Uiso calc R 1 . H
  H12B  .3226  .3242  .3550  .098 Uiso calc R 1 . H
  H12C  .5333  .3242  .3116  .098 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
  Ru  .0341(2)  .0350(2)  .0405(2)  -.0013(2)  -.0018(4)  .0002(4)
  Cl  .0418(8)  .0603(10)  .0685(11)  -.0094(9)  .0098(10)  .0018(9)
  C1  .047(4)  .069(5)  .046(4)  .012(4)  .000(4)  -.006(4)
  C2  .064(5)  .056(5)  .048(5)  -.011(4)  .024(5)  -.006(4)
  C3  .082(6)  .060(5)  .036(3)  .002(4)  -.004(4)  .004(3)
  C4  .053(4)  .060(4)  .055(4)  -.006(3)  .002(4)  -.015(4)
  C5  .075(5)  .043(4)  .053(4)  .007(4)  .018(4)  -.010(4)
  C6  .053(3)  .054(3)  .063(6)  .006(3)  -.008(5)  .005(6)
  O6  .106(4)  .056(3)  .130(8)  .026(3)  -.039(5)  .000(4)
  O7  .064(3)  .041(3)  .050(3)  -.004(2)  -.013(3)  .000(2)
  C7  .027(3)  .044(4)  .046(4)  .000(3)  .005(3)  -.001(3)
  C8  .048(3)  .044(4)  .051(4)  .000(3)  -.006(3)  -.010(3)
  C9  .064(5)  .053(5)  .086(6)  -.017(4)  .013(5)  -.011(4)
  C10  .059(4)  .049(5)  .112(7)  -.015(4)  -.010(5)  -.002(5)
  C11  .078(5)  .038(4)  .073(5)  -.002(4)  -.016(5)  -.001(4)
  C12  .073(6)  .060(5)  .063(5)  .012(4)  -.009(4)  .012(4)
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
  Ru C6 . 1.853(7) yes
  Ru C7 . 1.948(8) yes
  Ru C2 . 2.188(8) yes
  Ru C1 . 2.244(7) yes
  Ru C5 . 2.272(7) yes
  Ru C3 . 2.278(7) yes
  Ru C4 . 2.297(7) yes
  Ru Cl . 2.420(2) yes
  C1 C5 . 1.393(10) ?
  C1 C2 . 1.415(11) ?
  C2 C3 . 1.421(12) ?
  C3 C4 . 1.374(10) ?
  C4 C5 . 1.428(10) ?
  C6 O6 . 1.130(8) ?
  O7 C7 . 1.304(8) ?
  O7 C11 . 1.472(8) ?
  C7 C8 . 1.520(10) ?
  C8 C9 . 1.529(9) ?
  C9 C10 . 1.501(9) ?
  C11 C12 . 1.481(9) ?