#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011244.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_2011244
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e313
_journal_page_last  e314
_publ_section_title
;
Tribenzyl(\h^5^-pentamethylcyclopentadienyl)hafnium(IV)
;
loop_
_publ_author_name
  'Swenson, Dale C.'
  'Guo, Zhaoyu'
  'Crowther, Donna J.'
  'Baenziger, Norman C.'
  'Jordan, Richard F.'
_chemical_formula_moiety  'C31 H36 Hf'
_chemical_formula_sum  'C31 H36 Hf'
_chemical_formula_iupac  '[Hf (C7 H7)3 (C10 H15)]'
_chemical_formula_weight  587.09
_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  10.3590(10)
_cell_length_b  12.693(2)
_cell_length_c  10.102(7)
_cell_angle_alpha  97.49(3)
_cell_angle_beta  91.42(2)
_cell_angle_gamma  94.960(10)
_cell_volume  1311.1(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.487
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Hf1  .20408(2)  .29708(2)  .69427(2)  .06052(13) Uani d U 1 . Hf
  C1  .1191(5)  .4744(4)  .6845(6)  .0725(13) Uani d . 1 . C
  C2  .0087(5)  .3998(5)  .6832(6)  .0729(14) Uani d . 1 . C
  C3  .0071(5)  .3289(4)  .5626(5)  .0664(12) Uani d . 1 . C
  C4  .1164(5)  .3602(4)  .4902(5)  .0648(12) Uani d . 1 . C
  C5  .1841(5)  .4502(4)  .5651(5)  .0669(12) Uani d . 1 . C
  C6  .1560(7)  .5677(5)  .7906(7)  .100(2) Uani d . 1 . C
  H6A  .0925  .5699  .8584  .150 Uiso calc R 1 . H
  H6B  .1596  .6327  .7512  .150 Uiso calc R 1 . H
  H6C  .2394  .5601  .8300  .150 Uiso calc R 1 . H
  C7  -.0962(6)  .4022(7)  .7840(7)  .103(2) Uani d . 1 . C
  H7A  -.1636  .4429  .7563  .154 Uiso calc R 1 . H
  H7B  -.0602  .4347  .8697  .154 Uiso calc R 1 . H
  H7C  -.1317  .3307  .7903  .154 Uiso calc R 1 . H
  C8  -.0981(5)  .2427(5)  .5147(7)  .090(2) Uani d . 1 . C
  H8A  -.0632  .1887  .4541  .135 Uiso calc R 1 . H
  H8B  -.1661  .2726  .4698  .135 Uiso calc R 1 . H
  H8C  -.1323  .2117  .5897  .135 Uiso calc R 1 . H
  C9  .1513(6)  .3094(5)  .3557(6)  .085(2) Uani d . 1 . C
  H9A  .1302  .3538  .2897  .127 Uiso calc R 1 . H
  H9B  .1035  .2407  .3352  .127 Uiso calc R 1 . H
  H9C  .2425  .3011  .3558  .127 Uiso calc R 1 . H
  C10  .2975(6)  .5171(5)  .5177(7)  .088(2) Uani d . 1 . C
  H10A  .3499  .5514  .5934  .132 Uiso calc R 1 . H
  H10B  .2657  .5702  .4689  .132 Uiso calc R 1 . H
  H10C  .3487  .4721  .4607  .132 Uiso calc R 1 . H
  C11  .1776(5)  .1280(4)  .5943(6)  .0776(14) Uani d . 1 . C
  H11A  .1021  .1195  .5338  .093 Uiso calc R 1 . H
  H11B  .2525  .1132  .5417  .093 Uiso calc R 1 . H
  C12  .1608(5)  .0502(4)  .6903(6)  .0666(12) Uani d . 1 . C
  C13  .0384(5)  .0189(5)  .7356(7)  .083(2) Uani d . 1 . C
  H13  -.0341  .0473  .7035  .100 Uiso calc R 1 . H
  C14  .0231(8)  -.0519(6)  .8251(8)  .108(2) Uani d . 1 . C
  H14  -.0593  -.0706  .8537  .129 Uiso calc R 1 . H
  C15  .1283(10)  -.0964(6)  .8741(8)  .109(2) Uani d . 1 . C
  H15  .1177  -.1455  .9345  .130 Uiso calc R 1 . H
  C16  .2495(8)  -.0662(6)  .8313(7)  .099(2) Uani d . 1 . C
  H16  .3216  -.0951  .8634  .119 Uiso calc R 1 . H
  C17  .2648(5)  .0059(5)  .7422(6)  .0763(14) Uani d . 1 . C
  H17  .3478  .0257  .7158  .092 Uiso calc R 1 . H
  C21A  .411(2)  .331(2)  .646(3)  .068(5) Uani d PDU  .44(3) 1 C
  H21A  .4156  .3323  .5502  .081 Uiso calc PR  .44(3) 1 H
  H21B  .4417  .4014  .6896  .081 Uiso calc PR  .44(3) 1 H
  C22A  .502(4)  .254(3)  .685(2)  .0653(13) Uani d PDU  .44(3) 1 C
  C23A  .537(4)  .170(2)  .594(3)  .083(6) Uani d PDU  .44(3) 1 C
  H23A  .5043  .1626  .5065  .100 Uiso calc PR  .44(3) 1 H
  C24A  .619(4)  .098(2)  .631(4)  .101(8) Uani d PDU  .44(3) 1 C
  H24A  .6424  .0431  .5677  .121 Uiso calc PR  .44(3) 1 H
  C25A  .666(3)  .106(2)  .761(4)  .108(9) Uani d PDU  .44(3) 1 C
  H25A  .7175  .0556  .7874  .129 Uiso calc PR  .44(3) 1 H
  C26A  .635(2)  .190(3)  .852(3)  .103(8) Uani d PDU  .44(3) 1 C
  H26A  .6691  .1980  .9391  .123 Uiso calc PR  .44(3) 1 H
  C27A  .554(2)  .262(2)  .813(2)  .077(5) Uani d PDU  .44(3) 1 C
  H27A  .5340  .3185  .8758  .092 Uiso calc PR  .44(3) 1 H
  C21B  .422(2)  .3485(14)  .700(3)  .074(4) Uani d PDU  .56(3) 2 C
  H21C  .4416  .3850  .6231  .089 Uiso calc PR  .56(3) 2 H
  H21D  .4442  .3983  .7798  .089 Uiso calc PR  .56(3) 2 H
  C22B  .501(3)  .255(2)  .698(2)  .0653(13) Uani d PDU  .56(3) 2 C
  C23B  .531(3)  .196(2)  .578(2)  .083(4) Uani d PDU  .56(3) 2 C
  H23B  .5017  .2159  .4978  .100 Uiso calc PR  .56(3) 2 H
  C24B  .603(3)  .110(2)  .577(2)  .093(5) Uani d PDU  .56(3) 2 C
  H24B  .6223  .0720  .4951  .111 Uiso calc PR  .56(3) 2 H
  C25B  .647(2)  .079(2)  .692(2)  .093(5) Uani d PDU  .56(3) 2 C
  H25B  .6942  .0194  .6896  .111 Uiso calc PR  .56(3) 2 H
  C26B  .620(2)  .134(2)  .811(2)  .091(4) Uani d PDU  .56(3) 2 C
  H26B  .6518  .1152  .8906  .109 Uiso calc PR  .56(3) 2 H
  C27B  .546(2)  .220(2)  .8118(14)  .072(3) Uani d PDU  .56(3) 2 C
  H27B  .5260  .2559  .8939  .086 Uiso calc PR  .56(3) 2 H
  C31  .1577(6)  .3036(5)  .9147(5)  .081(2) Uani d . 1 . C
  H31A  .1240  .3715  .9434  .098 Uiso calc R 1 . H
  H31B  .0891  .2481  .9231  .098 Uiso calc R 1 . H
  C32  .2657(5)  .2911(4) 1.0063(5)  .0668(12) Uani d . 1 . C
  C33  .3469(6)  .3786(4) 1.0647(6)  .0756(14) Uani d . 1 . C
  H33  .3324  .4464 1.0455  .091 Uiso calc R 1 . H
  C34  .4478(7)  .3667(6) 1.1502(7)  .093(2) Uani d . 1 . C
  H34  .5001  .4267 1.1886  .111 Uiso calc R 1 . H
  C35  .4734(7)  .2686(6) 1.1801(7)  .097(2) Uani d . 1 . C
  H35  .5419  .2613 1.2385  .116 Uiso calc R 1 . H
  C36  .3958(7)  .1813(5) 1.1222(7)  .091(2) Uani d . 1 . C
  H36  .4118  .1137 1.1409  .109 Uiso calc R 1 . H
  C37  .2946(6)  .1928(4) 1.0366(6)  .0757(14) Uani d . 1 . C
  H37  .2437  .1321  .9978  .091 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
  Hf1  .05347(15)  .0619(2)  .0662(2)  .00708(8)  .00792(9)  .00636(9)
  C1  .071(3)  .070(3)  .075(3)  .018(2)  -.002(3)  -.002(2)
  C2  .060(3)  .084(3)  .079(4)  .023(2)  .015(3)  .011(3)
  C3  .051(2)  .078(3)  .070(3)  .011(2)  -.004(2)  .010(2)
  C4  .064(3)  .069(3)  .062(3)  .012(2)  .001(2)  .008(2)
  C5  .064(3)  .063(3)  .075(3)  .007(2)  .002(2)  .013(2)
  C6  .111(5)  .080(4)  .104(5)  .025(4)  .000(4)  -.013(3)
  C7  .070(4)  .142(6)  .103(5)  .041(4)  .029(3)  .018(4)
  C8  .058(3)  .093(4)  .116(5)  .001(3)  -.008(3)  .010(4)
  C9  .092(4)  .101(4)  .061(3)  .013(3)  .006(3)  .004(3)
  C10  .081(4)  .076(4)  .110(5)  -.003(3)  .005(3)  .031(3)
  C11  .067(3)  .068(3)  .096(4)  .008(2)  .007(3)  .003(3)
  C12  .060(3)  .056(3)  .080(3)  .003(2)  .008(2)  -.008(2)
  C13  .062(3)  .072(3)  .109(5)  .000(2)  .012(3)  -.007(3)
  C14  .107(5)  .090(5)  .116(6)  -.027(4)  .041(5)  -.010(4)
  C15  .159(8)  .073(4)  .089(5)  -.005(5)  .016(5)  .004(3)
  C16  .111(5)  .091(4)  .097(5)  .023(4)  .002(4)  .006(4)
  C17  .068(3)  .076(3)  .083(4)  .010(3)  .008(3)  .000(3)
  C21A  .047(5)  .061(8)  .090(14)  -.003(5)  -.006(8)  -.003(9)
  C22A  .046(2)  .070(3)  .080(4)  -.003(2)  .015(3)  .013(3)
  C23A  .057(10)  .073(11)  .117(10)  .006(8)  .014(10)  -.001(8)
  C24A  .07(2)  .079(11)  .16(2)  .016(9)  .03(2)  .023(16)
  C25A  .086(16)  .087(15)  .17(3)  .025(13)  .029(16)  .056(15)
  C26A  .085(12)  .13(2)  .115(12)  .037(14)  .031(9)  .060(13)
  C27A  .059(8)  .084(14)  .091(6)  .008(10)  .009(6)  .024(7)
  C21B  .060(4)  .069(8)  .093(13)  -.006(5)  -.002(8)  .014(7)
  C22B  .046(2)  .070(3)  .080(4)  -.003(2)  .015(3)  .013(3)
  C23B  .059(9)  .109(15)  .079(5)  .000(9)  .018(6)  .004(6)
  C24B  .065(9)  .104(12)  .102(8)  .003(7)  .027(9)  -.017(9)
  C25B  .059(9)  .091(11)  .127(12)  .009(7)  .020(10)  .002(9)
  C26B  .088(11)  .080(10)  .106(8)  .015(8)  .000(8)  .013(8)
  C27B  .067(7)  .069(9)  .080(5)  .001(6)  .015(5)  .015(5)
  C31  .083(4)  .100(4)  .060(3)  .008(3)  .009(3)  .004(3)
  C32  .069(3)  .071(3)  .058(3)  .002(2)  .013(2)  -.001(2)
  C33  .087(4)  .066(3)  .071(3)  .004(3)  .006(3)  -.002(2)
  C34  .091(4)  .091(4)  .084(4)  -.008(3)  -.002(3)  -.019(3)
  C35  .093(4)  .121(6)  .076(4)  .018(4)  -.006(3)  .007(4)
  C36  .104(5)  .085(4)  .088(4)  .022(3)  .018(4)  .018(3)
  C37  .084(4)  .068(3)  .072(3)  -.005(3)  .015(3)  .003(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
  Hf1 C11 . 2.240(5) yes
  Hf1 C21A . 2.23(3) yes
  Hf1 C21B . 2.29(2) yes
  Hf1 C31 . 2.282(6) yes
  Hf1 C4 . 2.486(5) yes
  Hf1 C5 . 2.499(5) yes
  Hf1 C3 . 2.499(5) yes
  Hf1 C1 . 2.500(5) yes
  Hf1 C2 . 2.508(5) yes
  C1 C5 . 1.408(8) yes
  C1 C2 . 1.419(8) yes
  C1 C6 . 1.506(8) yes
  C2 C3 . 1.416(8) yes
  C2 C7 . 1.507(7) yes
  C3 C4 . 1.419(7) yes
  C3 C8 . 1.499(7) yes
  C4 C5 . 1.407(7) yes
  C4 C9 . 1.492(7) yes
  C5 C10 . 1.513(7) yes
  C6 H6A .  .96 ?
  C6 H6B .  .96 ?
  C6 H6C .  .96 ?
  C7 H7A .  .96 ?
  C7 H7B .  .96 ?
  C7 H7C .  .96 ?
  C8 H8A .  .96 ?
  C8 H8B .  .96 ?
  C8 H8C .  .96 ?
  C9 H9A .  .96 ?
  C9 H9B .  .96 ?
  C9 H9C .  .96 ?
  C10 H10A .  .96 ?
  C10 H10B .  .96 ?
  C10 H10C .  .96 ?
  C11 C12 . 1.475(8) yes
  C11 H11A .  .97 ?
  C11 H11B .  .97 ?
  C12 C17 . 1.380(8) yes
  C12 C13 . 1.401(7) yes
  C13 C14 . 1.358(10) yes
  C13 H13 .  .93 ?
  C14 C15 . 1.380(11) yes
  C14 H14 .  .93 ?
  C15 C16 . 1.377(11) yes
  C15 H15 .  .93 ?
  C16 C17 . 1.367(9) yes
  C16 H16 .  .93 ?
  C17 H17 .  .93 ?
  C21A C22A . 1.492(14) yes
  C21A H21A .  .97 ?
  C21A H21B .  .97 ?
  C22A C27A . 1.383(9) yes
  C22A C23A . 1.387(8) yes
  C23A C24A . 1.385(9) yes
  C23A H23A .  .93 ?
  C24A C25A . 1.379(9) yes
  C24A H24A .  .93 ?
  C25A C26A . 1.376(9) yes
  C25A H25A .  .93 ?
  C26A C27A . 1.384(8) yes
  C26A H26A .  .93 ?
  C27A H27A .  .93 ?
  C21B C22B . 1.500(12) yes
  C21B H21C .  .97 ?
  C21B H21D .  .97 ?
  C22B C27B . 1.368(14) yes
  C22B C23B . 1.395(13) yes
  C23B C24B . 1.383(14) yes
  C23B H23B .  .93 ?
  C24B C25B . 1.36(2) yes
  C24B H24B .  .93 ?
  C25B C26B . 1.36(2) yes
  C25B H25B .  .93 ?
  C26B C27B . 1.385(15) yes
  C26B H26B .  .93 ?
  C27B H27B .  .93 ?
  C31 C32 . 1.467(8) yes
  C31 H31A .  .97 ?
  C31 H31B .  .97 ?
  C32 C37 . 1.378(8) yes
  C32 C33 . 1.390(7) yes
  C33 C34 . 1.371(9) yes
  C33 H33 .  .93 ?
  C34 C35 . 1.365(10) yes
  C34 H34 .  .93 ?
  C35 C36 . 1.367(10) yes
  C35 H35 .  .93 ?
  C36 C37 . 1.372(9) yes
  C36 H36 .  .93 ?
  C37 H37 .  .93 ?