#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006649.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_2006649
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1605
_journal_page_last  1606
_publ_section_title
;
Bis(\h^5^-1,2,4-triisopropylcyclopentadienyl)ruthenium
;
loop_
_publ_author_name
  ' Overby, Jason S. '
  ' Farrar, John M. '
  ' Hanusa, Timothy P. '
_chemical_formula_sum  'C28 H46 Ru'
_chemical_formula_weight  483.74
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  -z'
_cell_length_a  9.156(3)
_cell_length_b  9.509(2)
_cell_length_c  8.701(2)
_cell_angle_alpha  99.41(2)
_cell_angle_beta  116.03(2)
_cell_angle_gamma  73.95(2)
_cell_volume  653.4(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.229
_diffrn_ambient_temperature  293.0
_refine_ls_R_factor_obs  .0350
_refine_ls_wR_factor_obs  .0462
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_calc_attached_atom
  Ru  .5000  .5000  .5000  .04400(10)
  Uij ? ?
  C(2)  .2698(5)  .5586(5)  .2690(5)  .0610(10)
  Uij ? ?
  C(3)  .2343(5)  .5113(5)  .3937(6)  .0600(10)
  Uij ? ?
  C(4)  .3219(5)  .3635(5)  .4320(5)  .0550(10)
  Uij ? ?
  C(5)  .4139(5)  .3151(5)  .3294(5)  .0570(10)
  Uij ? ?
  C(6)  .3806(6)  .4358(5)  .2297(5)  .0620(10)
  Uij ? ?
  C(7)  .1949(7)  .7037(6)  .1811(7)  .088(2) Uij ? ?
  C(8)  .116(2)  .6740(10)
  -.0190(10)
  .138(5) Uij ? ?
  C(8A)  .239(2)  .726(2)  .065(3)  .099(6) Uij ? ?
  C(9)  .094(2)  .8130(10)
  .242(2)  .088(4) Uij ? ?
  C(9A)  .008(3)  .755(4)  .153(5)  .21(2) Uij ? ?
  C(10)  .3040(6)  .2729(6)  .5454(7)  .073(2) Uij ? ?
  C(11)  .1527(9)  .2070(7)  .4485(10)  .105(2) Uij ? ?
  C(12)  .2927(9)  .3577(8)  .7057(8)  .100(2) Uij ? ?
  C(13)  .5145(7)  .1646(5)  .3108(6)  .0730(10)
  Uij ? ?
  C(14)  .4022(10)  .0749(7)  .1719(8)  .106(2) Uij ? ?
  C(15)  .6588(9)  .1661(7)  .2703(9)  .105(2) Uij ? ?
  H(1)  .1626  .5699  .4438  .0728 Uij ? ?
  H(2)  .4257  .4340  .1495  .0752 Uij ? ?
  H(3)  .4003  .1944  .5809  .0888 Uij ? ?
  H(4)  .0540  .2831  .4168  .1278 Uij ? ?
  H(5)  .1596  .1541  .3484  .1278 Uij ? ?
  H(6)  .1500  .1426  .5194  .1278 Uij ? ?
  H(7)  .3874  .3989  .7666  .1206 Uij ? ?
  H(8)  .1940  .4338  .6740  .1206 Uij ? ?
  H(9)  .2898  .2933  .7765  .1206 Uij ? ?
  H(10)  .5586  .1183  .4159  .0883 Uij ? ?
  H(11)  .3171  .0669  .2022  .1279 Uij ? ?
  H(12)  .3527  .1219  .0665  .1279 Uij ? ?
  H(13)  .4666  -.0200  .1600  .1279 Uij ? ?
  H(14)  .7208  .0685  .2647  .1271 Uij ? ?
  H(15)  .6170  .2088  .1634  .1271 Uij ? ?
  H(16)  .7294  .2218  .3577  .1271 Uij ? ?
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  .0468(3)  .0496(3)  .0353(3)  -.0069(2)  .0184(2)  .0015(2)
  C(2)  .057(3)  .064(3)  .050(2)  -.013(2)  .009(2)  .008(2)
  C(3)  .042(2)  .066(3)  .069(3)  -.010(2)  .020(2)  .004(2)
  C(4)  .049(2)  .058(2)  .056(2)  -.015(2)  .014(2)  .009(2)
  C(5)  .063(3)  .057(2)  .038(2)  -.014(2)  .008(2)  -.002(2)
  C(6)  .075(3)  .067(3)  .039(2)  -.017(2)  .018(2)  .000(2)
  C(7)  .086(4)  .079(4)  .078(4)  -.008(3)  .010(3)  .032(3)
  C(8)  .20(2)  .099(9)  .062(7)  .025(9)  .028(8)  .029(6)
  C(8A)  .090(10)
  .110(10)
  .110(10)
  -.006(9)  .038(10)  .060(10)
  C(9)  .100(9)  .060(6)  .090(7)  .006(6)  .036(7)  .013(5)
  C(9A)  .09(2)  .20(3)  .39(5)  .06(2)  .11(2)  .23(3)
  C(10)  .059(3)  .075(3)  .088(4)  -.009(2)  .028(3)  .025(3)
  C(11)  .099(5)  .098(4)  .139(6)  -.039(4)  .050(4)  .016(4)
  C(12)  .111(5)  .127(5)  .090(4)  -.039(4)  .053(4)  .023(4)
  C(13)  .099(4)  .056(3)  .049(2)  -.005(3)  .026(3)  -.004(2)
  C(14)  .155(6)  .076(4)  .081(4)  -.039(4)  .045(4)  -.025(3)
  C(15)  .110(5)  .088(4)  .107(5)  .002(4)  .056(4)  -.019(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ru C(2) ? ? 2.189(4) yes
  Ru C(2) ? ? 2.189(4) no
  Ru C(3) ? ? 2.168(4) yes
  Ru C(3) ? ? 2.168(4) no
  Ru C(4) ? ? 2.184(4) yes
  Ru C(4) ? ? 2.184(4) no
  Ru C(5) ? ? 2.191(4) yes
  Ru C(5) ? ? 2.191(4) no
  Ru C(6) ? ? 2.178(4) yes
  Ru C(6) ? ? 2.178(4) no
  C(2) C(3) ? ? 1.426(6) no
  C(2) C(6) ? ? 1.424(6) no
  C(2) C(7) ? ? 1.523(7) no
  C(3) C(4) ? ? 1.423(6) no
  C(4) C(5) ? ? 1.425(6) no
  C(4) C(10) ? ? 1.497(6) no
  C(5) C(6) ? ? 1.436(6) no
  C(5) C(13) ? ? 1.500(6) no
  C(7) C(8) ? ? 1.570(10)
  no
  C(7) C(8A) ? ? 1.31(2) no
  C(7) C(9) ? ? 1.390(10)
  no
  C(7) C(9A) ? ? 1.56(2) no
  C(8) C(8A) ? ? 1.23(2) no
  C(9) C(9A) ? ? 1.04(4) no
  C(10) C(11) ? ? 1.518(8) no
  C(10) C(12) ? ? 1.523(8) no
  C(13) C(14) ? ? 1.517(8) no
  C(13) C(15) ? ? 1.513(9) no