#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007180.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_2007180
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  458
_journal_page_last  460
_publ_section_title
;
[1,2-Di(methoxyethyl)-\h^5^-cyclopentadienyl]trichlorozirconium(IV)
;
loop_
_publ_author_name
  'van der Zeijden, Adolphus A. H.'
  'Mattheis, Chris'
  'Fr\"ohlich, Roland'
_chemical_formula_sum  'C11 H17 Cl3 O2 Zr'
_chemical_formula_iupac  '[Zr Cl3 (C11 H17 O2)]'
_chemical_formula_weight  378.82
_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  7.9490(10)
_cell_length_b  13.383(3)
_cell_length_c  14.340(4)
_cell_angle_alpha  104.06(2)
_cell_angle_beta  102.15(2)
_cell_angle_gamma  95.93(2)
_cell_volume  1427.3(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  1.763
_diffrn_ambient_temperature  223(2)
_refine_ls_R_factor_obs  .0385
_refine_ls_wR_factor_obs  .0978
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
  Zr1  .31620(4)  .51400(3)  .23567(3)  .01733(11) Uani d . 1 . Zr
  Cl11  .37428(14)  .36261(8)  .29882(8)  .0311(2) Uani d . 1 . Cl
  Cl12  .00293(13)  .44938(9)  .15424(9)  .0344(3) Uani d . 1 . Cl
  Cl13  .1912(2)  .56639(9)  .38434(8)  .0360(3) Uani d . 1 . Cl
  C11  .3960(6)  .5677(3)  .0906(3)  .0260(9) Uani d . 1 . C
  C12  .2929(6)  .4677(3)  .0489(3)  .0269(9) Uani d . 1 . C
  H12  .1828(6)  .4525(3)  .0040(3)  .032 Uiso calc R 1 . H
  C13  .3826(6)  .3952(3)  .0857(3)  .0282(9) Uani d . 1 . C
  H13  .3430(6)  .3230(3)  .0701(3)  .034 Uiso calc R 1 . H
  C14  .5419(5)  .4490(3)  .1498(3)  .0275(9) Uani d . 1 . C
  H14  .6281(5)  .4189(3)  .1840(3)  .033 Uiso calc R 1 . H
  C15  .5506(5)  .5562(3)  .1542(3)  .0234(8) Uani d . 1 . C
  C111  .3416(6)  .6683(4)  .0771(3)  .0331(10) Uani d . 1 . C
  H11A  .4437(6)  .7236(4)  .0993(3)  .040 Uiso calc R 1 . H
  H11B  .2904(6)  .6604(4)  .0068(3)  .040 Uiso calc R 1 . H
  C112  .2108(6)  .6976(4)  .1359(4)  .0351(10) Uani d . 1 . C
  H11C  .1989(6)  .7711(4)  .1429(4)  .042 Uiso calc R 1 . H
  H11D  .0967(6)  .6545(4)  .1024(4)  .042 Uiso calc R 1 . H
  O113  .2729(4)  .6806(2)  .2332(2)  .0325(7) Uani d . 1 . O
  C114  .2907(10)  .7705(4)  .3143(4)  .056(2) Uani d . 1 . C
  H11E  .346(6)  .7560(13)  .3755(6)  .083 Uiso calc R 1 . H
  H11F  .1763(11)  .788(2)  .318(2)  .083 Uiso calc R 1 . H
  H11G  .362(5)  .8288(10)  .3045(18)  .083 Uiso calc R 1 . H
  C151  .6924(6)  .6420(4)  .2202(4)  .0357(11) Uani d . 1 . C
  H15A  .7964(6)  .6410(4)  .1937(4)  .043 Uiso calc R 1 . H
  H15B  .6542(6)  .7097(4)  .2224(4)  .043 Uiso calc R 1 . H
  C152  .7351(6)  .6279(4)  .3218(4)  .0366(11) Uani d . 1 . C
  H15C  .8006(6)  .5699(4)  .3228(4)  .044 Uiso calc R 1 . H
  H15D  .8075(6)  .6914(4)  .3684(4)  .044 Uiso calc R 1 . H
  O153  .5727(4)  .6061(2)  .3512(2)  .0290(7) Uani d . 1 . O
  C154  .6152(8)  .6067(5)  .4547(4)  .0504(14) Uani d . 1 . C
  H15E  .5089(9)  .589(3)  .4743(9)  .076 Uiso calc R 1 . H
  H15F  .674(5)  .6756(10)  .4950(5)  .076 Uiso calc R 1 . H
  H15G  .691(5)  .556(2)  .4641(7)  .076 Uiso calc R 1 . H
  Zr2  .19516(5)  .98283(3)  .75387(3)  .02082(11) Uani d . 1 . Zr
  Cl21  .1720(2) 1.13791(9)  .88406(9)  .0378(3) Uani d . 1 . Cl
  Cl22  .51490(13) 1.05163(9)  .82197(9)  .0339(3) Uani d . 1 . Cl
  Cl23  .2248(2) 1.07392(11)  .62692(10)  .0459(3) Uani d . 1 . Cl
  C21  -.0600(6)  .8695(4)  .7743(4)  .0354(11) Uani d . 1 . C
  C22  -.1210(6)  .9611(4)  .7620(5)  .0458(13) Uani d . 1 . C
  H22  -.1570(6) 1.0096(4)  .8101(5)  .055 Uiso calc R 1 . H
  C23  -.1198(6)  .9686(4)  .6672(5)  .0481(14) Uani d . 1 . C
  H23  -.1539(6) 1.0230(4)  .6405(5)  .058 Uiso calc R 1 . H
  C24  -.0592(6)  .8814(4)  .6185(4)  .0359(10) Uani d . 1 . C
  H24  -.0468(6)  .8662(4)  .5530(4)  .043 Uiso calc R 1 . H
  C25  -.0200(5)  .8202(3)  .6847(4)  .0317(10) Uani d . 1 . C
  C211  -.0284(7)  .8356(5)  .8677(4)  .0470(13) Uani d . 1 . C
  H21A  -.0291(7)  .7601(5)  .8516(4)  .056 Uiso calc R 1 . H
  H21B  -.1222(7)  .8509(5)  .9010(4)  .056 Uiso calc R 1 . H
  C212  .1449(7)  .8915(4)  .9363(4)  .0415(12) Uani d . 1 . C
  H21C  .1332(7)  .9614(4)  .9732(4)  .050 Uiso calc R 1 . H
  H21D  .1856(7)  .8525(4)  .9840(4)  .050 Uiso calc R 1 . H
  O213  .2689(4)  .8992(3)  .8751(2)  .0341(7) Uani d . 1 . O
  C214  .4189(7)  .8509(4)  .9004(4)  .0458(13) Uani d . 1 . C
  H21E  .488(3)  .851(3)  .8519(17)  .069 Uiso calc R 1 . H
  H21F  .3814(7)  .7797(11)  .901(3)  .069 Uiso calc R 1 . H
  H21G  .489(3)  .8898(19)  .9656(13)  .069 Uiso calc R 1 . H
  C251  .0665(6)  .7253(4)  .6664(4)  .0369(11) Uani d . 1 . C
  H25A  -.0196(6)  .6646(4)  .6248(4)  .044 Uiso calc R 1 . H
  H25B  .1156(6)  .7109(4)  .7295(4)  .044 Uiso calc R 1 . H
  C252  .2090(7)  .7436(4)  .6153(4)  .0403(12) Uani d . 1 . C
  H25C  .2852(7)  .6908(4)  .6182(4)  .048 Uiso calc R 1 . H
  H25D  .1585(7)  .7387(4)  .5455(4)  .048 Uiso calc R 1 . H
  O253  .3089(4)  .8472(2)  .6653(2)  .0305(7) Uani d . 1 . O
  C254  .4491(7)  .8637(4)  .6181(4)  .0454(13) Uani d . 1 . C
  H25E  .506(3)  .9358(9)  .644(2)  .068 Uiso calc R 1 . H
  H25F  .4023(9)  .848(3)  .5471(5)  .068 Uiso calc R 1 . H
  H25G  .533(3)  .818(2)  .632(3)  .068 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
  Zr1  .0145(2)  .0177(2)  .0212(2)  .00098(13)  .00646(14)  .00670(14)
  Cl11  .0312(5)  .0299(5)  .0371(6)  .0047(4)  .0082(4)  .0187(4)
  Cl12  .0152(5)  .0459(6)  .0415(6)  -.0006(4)  .0033(4)  .0160(5)
  Cl13  .0399(6)  .0419(6)  .0318(6)  .0075(5)  .0215(5)  .0092(5)
  C11  .030(2)  .028(2)  .023(2)  .002(2)  .014(2)  .009(2)
  C12  .029(2)  .031(2)  .018(2)  -.001(2)  .007(2)  .004(2)
  C13  .030(2)  .027(2)  .029(2)  .003(2)  .016(2)  .003(2)
  C14  .022(2)  .032(2)  .035(2)  .009(2)  .016(2)  .011(2)
  C15  .021(2)  .024(2)  .029(2)  .000(2)  .015(2)  .008(2)
  C111  .042(3)  .031(2)  .030(2)  .003(2)  .009(2)  .016(2)
  C112  .033(2)  .031(2)  .047(3)  .010(2)  .010(2)  .019(2)
  O113  .044(2)  .023(2)  .036(2)  .0113(13)  .0175(15)  .0083(13)
  C114  .094(5)  .024(3)  .052(3)  .009(3)  .032(3)  .005(2)
  C151  .024(2)  .035(2)  .046(3)  -.011(2)  .015(2)  .009(2)
  C152  .017(2)  .044(3)  .044(3)  -.004(2)  .003(2)  .012(2)
  O153  .025(2)  .034(2)  .0255(15)  -.0043(12)  .0033(12)  .0081(13)
  C154  .046(3)  .066(4)  .028(3)  -.013(3)  -.008(2)  .017(2)
  Zr2  .0151(2)  .0176(2)  .0291(2)  .00045(14)  .0051(2)  .0064(2)
  Cl21  .0363(6)  .0278(5)  .0463(7)  .0048(4)  .0152(5)  .0001(5)
  Cl22  .0175(5)  .0362(6)  .0415(6)  -.0058(4)  .0068(4)  .0029(5)
  Cl23  .0511(8)  .0451(7)  .0439(7)  -.0018(6)  .0061(6)  .0252(6)
  C21  .018(2)  .038(3)  .045(3)  -.007(2)  .010(2)  .003(2)
  C22  .015(2)  .043(3)  .071(4)  .001(2)  .013(2)  .000(3)
  C23  .020(2)  .040(3)  .079(4)  .008(2)  -.001(2)  .017(3)
  C24  .021(2)  .039(3)  .040(3)  -.004(2)  -.004(2)  .008(2)
  C25  .018(2)  .026(2)  .045(3)  -.007(2)  .005(2)  .005(2)
  C211  .045(3)  .050(3)  .045(3)  -.013(2)  .025(2)  .008(2)
  C212  .046(3)  .047(3)  .035(3)  .000(2)  .018(2)  .014(2)
  O213  .029(2)  .040(2)  .040(2)  .0073(14)  .0116(14)  .0207(15)
  C214  .052(3)  .049(3)  .044(3)  .027(3)  .007(2)  .023(2)
  C251  .033(3)  .028(2)  .044(3)  -.004(2)  .008(2)  .004(2)
  C252  .038(3)  .030(2)  .043(3)  .002(2)  .009(2)  -.006(2)
  O253  .0214(15)  .028(2)  .038(2)  .0004(12)  .0107(13)  .0002(13)
  C254  .035(3)  .050(3)  .049(3)  .004(2)  .025(2)  -.003(2)
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
  Zr1 O113 . 2.298(3) yes
  Zr1 O153 . 2.342(3) yes
  Zr1 Cl11 . 2.4591(12) yes
  Zr1 Cl12 . 2.4805(12) yes
  Zr1 C15 . 2.485(4) yes
  Zr1 C14 . 2.495(4) yes
  Zr1 Cl13 . 2.5168(12) yes
  Zr1 C13 . 2.535(4) yes
  Zr1 C11 . 2.537(4) yes
  Zr1 C12 . 2.560(4) yes
  C11 C12 . 1.413(6) ?
  C11 C15 . 1.415(6) ?
  C11 C111 . 1.499(6) yes
  C12 C13 . 1.401(6) ?
  C13 C14 . 1.402(6) ?
  C14 C15 . 1.415(6) ?
  C15 C151 . 1.497(6) yes
  C111 C112 . 1.496(7) yes
  C112 O113 . 1.460(6) yes
  O113 C114 . 1.427(6) yes
  C151 C152 . 1.487(7) yes
  C152 O153 . 1.463(5) yes
  O153 C154 . 1.449(6) yes
  Zr2 O213 . 2.297(3) ?
  Zr2 O253 . 2.330(3) ?
  Zr2 Cl23 . 2.4608(14) ?
  Zr2 C25 . 2.472(4) ?
  Zr2 Cl21 . 2.4834(13) ?
  Zr2 C24 . 2.490(5) ?
  Zr2 Cl22 . 2.5092(12) ?
  Zr2 C23 . 2.515(5) ?
  Zr2 C21 . 2.516(4) ?
  Zr2 C22 . 2.531(5) ?
  C21 C22 . 1.400(8) ?
  C21 C25 . 1.411(7) ?
  C21 C211 . 1.497(8) ?
  C22 C23 . 1.390(9) ?
  C23 C24 . 1.394(7) ?
  C24 C25 . 1.404(7) ?
  C25 C251 . 1.500(7) ?
  C211 C212 . 1.512(7) ?
  C212 O213 . 1.462(5) ?
  O213 C214 . 1.436(6) ?
  C251 C252 . 1.503(7) ?
  C252 O253 . 1.455(5) ?
  O253 C254 . 1.444(5) ?
_cod_database_code 2007180