#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062613.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_4062613
loop_
_publ_author_name
'Arto Puranen'
'Martti Klinga'
'Markku Leskelä'
'Timo Repo'
_publ_section_title
;
Rac and Meso Diastereomers of an Unsymmetric Zirconocene
Produce Polypropene with Similar Tacticity
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034332z
_journal_year                    2004
_chemical_formula_moiety         'C27 H24 Cl2 Si Zr, C2 H2 Cl2'
_chemical_formula_sum            'C28 H26 Cl4 Si Zr'
_chemical_formula_weight         623.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.77(3)
_cell_angle_beta                 90.55(3)
_cell_angle_gamma                77.99(3)
_cell_formula_units_Z            2
_cell_length_a                   10.665(2)
_cell_length_b                   13.839(3)
_cell_length_c                   9.635(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1314.4(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.576
_cod_database_code               4062613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.75235(2) 0.674278(19) 0.67123(3) 0.02023(9) Uani 1 1 d . . .
Cl1 Cl 0.95790(7) 0.57806(6) 0.71730(9) 0.03758(19) Uani 1 1 d . . .
Cl2 Cl 0.67874(8) 0.76455(6) 0.92498(8) 0.03343(18) Uani 1 1 d . . .
Cl3 Cl 0.91742(11) 1.38253(8) 0.86893(11) 0.0617(3) Uani 1 1 d . . .
Cl4 Cl 0.89028(11) 1.18554(8) 0.90004(11) 0.0630(3) Uani 1 1 d . . .
Si1 Si 0.62739(8) 0.67559(6) 0.35671(8) 0.02546(18) Uani 1 1 d . . .
C1 C 0.6147(3) 0.5963(2) 0.4786(3) 0.0235(6) Uani 1 1 d . . .
C2 C 0.7174(3) 0.5136(2) 0.4838(3) 0.0273(6) Uani 1 1 d . . .
H2A H 0.7828 0.4791 0.4107 0.033 Uiso 1 1 calc R . .
C3 C 0.7059(3) 0.4917(2) 0.6154(3) 0.0282(6) Uani 1 1 d . . .
H3A H 0.7629 0.4423 0.6448 0.034 Uiso 1 1 calc R . .
C4 C 0.5926(3) 0.5576(2) 0.6950(3) 0.0260(6) Uani 1 1 d . . .
C5 C 0.5367(3) 0.6242(2) 0.6123(3) 0.0239(6) Uani 1 1 d . . .
C6 C 0.7251(3) 0.7601(2) 0.4827(3) 0.0234(6) Uani 1 1 d . . .
C7 C 0.8602(3) 0.7257(2) 0.4894(3) 0.0240(6) Uani 1 1 d . . .
H7A H 0.9123 0.6709 0.4167 0.029 Uiso 1 1 calc R . .
C8 C 0.9044(3) 0.7858(2) 0.6207(3) 0.0235(6) Uani 1 1 d . . .
C9 C 0.7964(3) 0.8630(2) 0.6997(3) 0.0232(6) Uani 1 1 d . . .
C10 C 0.6851(3) 0.8470(2) 0.6174(3) 0.0237(6) Uani 1 1 d . . .
C11 C 0.4211(3) 0.6999(2) 0.6711(3) 0.0295(6) Uani 1 1 d . . .
H11A H 0.3837 0.7450 0.6211 0.035 Uiso 1 1 calc R . .
C12 C 0.3666(3) 0.7056(2) 0.7997(3) 0.0358(7) Uani 1 1 d . . .
H12A H 0.2910 0.7549 0.8376 0.043 Uiso 1 1 calc R . .
C13 C 0.4212(3) 0.6387(3) 0.8788(3) 0.0386(8) Uani 1 1 d . . .
H13A H 0.3802 0.6446 0.9668 0.046 Uiso 1 1 calc R . .
C14 C 0.5320(3) 0.5660(2) 0.8291(3) 0.0338(7) Uani 1 1 d . . .
H14A H 0.5672 0.5227 0.8824 0.041 Uiso 1 1 calc R . .
C15 C 0.5646(3) 0.9141(2) 0.6735(3) 0.0307(7) Uani 1 1 d . . .
H15A H 0.4914 0.9038 0.6226 0.037 Uiso 1 1 calc R . .
C16 C 0.5568(3) 0.9935(2) 0.8024(4) 0.0361(7) Uani 1 1 d . . .
H16A H 0.4777 1.0382 0.8387 0.043 Uiso 1 1 calc R . .
C17 C 0.6673(3) 1.0097(2) 0.8829(4) 0.0371(7) Uani 1 1 d . . .
H17A H 0.6590 1.0647 0.9709 0.045 Uiso 1 1 calc R . .
C18 C 0.7846(3) 0.9467(2) 0.8343(3) 0.0299(7) Uani 1 1 d . . .
H18A H 0.8560 0.9581 0.8882 0.036 Uiso 1 1 calc R . .
C19 C 1.0407(3) 0.7770(2) 0.6639(3) 0.0291(6) Uani 1 1 d . . .
H19A H 1.0916 0.7100 0.6036 0.035 Uiso 1 1 calc R . .
H19B H 1.0433 0.7787 0.7654 0.035 Uiso 1 1 calc R . .
C20 C 1.1003(3) 0.8634(2) 0.6477(3) 0.0257(6) Uani 1 1 d . . .
C21 C 1.1385(3) 0.9341(2) 0.7687(3) 0.0328(7) Uani 1 1 d . . .
H21A H 1.1244 0.9300 0.8616 0.039 Uiso 1 1 calc R . .
C22 C 1.1972(3) 1.0108(3) 0.7549(4) 0.0393(8) Uani 1 1 d . . .
H22A H 1.2229 1.0574 0.8377 0.047 Uiso 1 1 calc R . .
C23 C 1.2174(3) 1.0182(3) 0.6188(4) 0.0449(9) Uani 1 1 d . . .
H23A H 1.2567 1.0699 0.6090 0.054 Uiso 1 1 calc R . .
C24 C 1.1797(3) 0.9490(3) 0.4968(4) 0.0441(8) Uani 1 1 d . . .
H24A H 1.1927 0.9541 0.4044 0.053 Uiso 1 1 calc R . .
C25 C 1.1222(3) 0.8718(3) 0.5118(4) 0.0363(7) Uani 1 1 d . . .
H25A H 1.0978 0.8247 0.4286 0.044 Uiso 1 1 calc R . .
C26 C 0.7266(3) 0.5939(2) 0.1864(3) 0.0353(7) Uani 1 1 d . . .
H26A H 0.6845 0.5400 0.1312 0.053 Uiso 1 1 calc R . .
H26B H 0.8091 0.5627 0.2113 0.053 Uiso 1 1 calc R . .
H26C H 0.7377 0.6368 0.1283 0.053 Uiso 1 1 calc R . .
C27 C 0.4723(3) 0.7463(3) 0.3152(4) 0.0422(8) Uani 1 1 d . . .
H27A H 0.4244 0.6968 0.2596 0.063 Uiso 1 1 calc R . .
H27B H 0.4879 0.7892 0.2591 0.063 Uiso 1 1 calc R . .
H27C H 0.4242 0.7896 0.4053 0.063 Uiso 1 1 calc R . .
C28 C 0.9941(4) 1.2686(3) 0.9005(5) 0.0641(12) Uani 1 1 d . . .
H28A H 1.0322 1.2868 0.9947 0.077 Uiso 1 1 calc R . .
H28B H 1.0630 1.2315 0.8254 0.077 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Cl2 2.4119(12) . ?
Zr1 Cl1 2.4336(11) . ?
Zr1 C6 2.455(3) . ?
Zr1 C1 2.466(3) . ?
Zr1 C7 2.466(3) . ?
Zr1 C2 2.468(3) . ?
Zr1 C5 2.545(3) . ?
Zr1 C3 2.562(3) . ?
Zr1 C10 2.564(3) . ?
Zr1 C8 2.606(3) . ?
Zr1 C4 2.637(3) . ?
Zr1 C9 2.677(3) . ?
Cl3 C28 1.736(4) . ?
Cl4 C28 1.753(4) . ?
Si1 C27 1.849(3) . ?
Si1 C26 1.853(3) . ?
Si1 C6 1.870(3) . ?
Si1 C1 1.870(3) . ?
C1 C2 1.423(4) . ?
C1 C5 1.438(4) . ?
C2 C3 1.408(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.410(4) . ?
C3 H3A 0.9300 . ?
C4 C14 1.410(4) . ?
C4 C5 1.440(4) . ?
C5 C11 1.426(4) . ?
C6 C7 1.428(4) . ?
C6 C10 1.451(4) . ?
C7 C8 1.410(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.424(4) . ?
C8 C19 1.500(4) . ?
C9 C18 1.419(4) . ?
C9 C10 1.437(4) . ?
C10 C15 1.414(4) . ?
C11 C12 1.347(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.413(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.358(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.358(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.422(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.356(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.516(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.377(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.380(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.370(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
