#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178497 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060822.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_4060822
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om010888f
_journal_year                    2002
_chemical_formula_sum            'C26 H31 F5 Zr'
_chemical_formula_weight         529.73
_chemical_name_common            Cp*2Zr(C6F5)H
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.572
_cell_length_b                   13.8666(2)
_cell_length_c                   16.7893(3)
_cell_measurement_temperature    193(2)
_cell_volume                     2403.38(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.464
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.800649(19) 0.974897(14) 0.228521(12) 0.02385(7) Uani 1 1 d . . .
H1 H 0.9299(19) 1.0717(15) 0.2518(12) 0.012(5) Uiso 1 1 d . . .
F1 F 0.53752(17) 0.89469(12) 0.28920(10) 0.0522(4) Uani 1 1 d . . .
F2 F 0.37885(16) 0.95851(14) 0.38332(12) 0.0581(5) Uani 1 1 d . . .
F3 F 0.43714(17) 1.12233(14) 0.47293(11) 0.0578(5) Uani 1 1 d . . .
F4 F 0.66168(18) 1.21816(13) 0.47090(11) 0.0585(5) Uani 1 1 d . . .
F5 F 0.81692(16) 1.15846(13) 0.37494(12) 0.0549(4) Uani 1 1 d . . .
C1 C 0.6828(2) 1.02467(17) 0.32536(14) 0.0320(5) Uani 1 1 d . . .
C2 C 0.5719(2) 0.97718(17) 0.33253(15) 0.0355(5) Uani 1 1 d . . .
C3 C 0.4872(2) 1.0077(2) 0.37992(16) 0.0387(5) Uani 1 1 d . . .
C4 C 0.5170(2) 1.0903(2) 0.42594(15) 0.0402(6) Uani 1 1 d . . .
C5 C 0.6300(3) 1.13918(19) 0.42430(15) 0.0395(5) Uani 1 1 d . . .
C6 C 0.7089(2) 1.10555(18) 0.37382(15) 0.0357(5) Uani 1 1 d . . .
C7 C 0.6832(2) 1.11068(17) 0.14109(14) 0.0355(5) Uani 1 1 d . . .
C8 C 0.5951(2) 1.03267(19) 0.13152(15) 0.0364(5) Uani 1 1 d . . .
C9 C 0.6468(2) 0.95582(17) 0.09235(14) 0.0312(5) Uani 1 1 d . . .
C10 C 0.7665(2) 0.98894(16) 0.07553(13) 0.0276(4) Uani 1 1 d . . .
C11 C 0.7890(2) 1.08405(17) 0.10631(14) 0.0321(5) Uani 1 1 d . . .
C12 C 0.6643(4) 1.2080(2) 0.1756(2) 0.0599(9) Uani 1 1 d . . .
H12A H 0.7482 1.2335 0.2044 0.090 Uiso 1 1 calc R . .
H12B H 0.6065 1.2022 0.2138 0.090 Uiso 1 1 calc R . .
H12C H 0.6258 1.2519 0.1313 0.090 Uiso 1 1 calc R . .
C13 C 0.4604(3) 1.0356(3) 0.14747(19) 0.0617(10) Uani 1 1 d . . .
H13A H 0.4308 0.9697 0.1541 0.093 Uiso 1 1 calc R . .
H13B H 0.4017 1.0664 0.1014 0.093 Uiso 1 1 calc R . .
H13C H 0.4610 1.0725 0.1973 0.093 Uiso 1 1 calc R . .
C14 C 0.5766(3) 0.8638(2) 0.06400(16) 0.0458(6) Uani 1 1 d . . .
H14A H 0.6358 0.8191 0.0453 0.069 Uiso 1 1 calc R . .
H14B H 0.5030 0.8777 0.0190 0.069 Uiso 1 1 calc R . .
H14C H 0.5452 0.8345 0.1092 0.069 Uiso 1 1 calc R . .
C15 C 0.8426(3) 0.9422(2) 0.01997(15) 0.0391(5) Uani 1 1 d . . .
H15A H 0.8121 0.8760 0.0081 0.059 Uiso 1 1 calc R . .
H15B H 0.9347 0.9414 0.0466 0.059 Uiso 1 1 calc R . .
H15C H 0.8306 0.9789 -0.0310 0.059 Uiso 1 1 calc R . .
C16 C 0.8975(3) 1.1487(2) 0.09359(18) 0.0474(7) Uani 1 1 d . . .
H16A H 0.9774 1.1110 0.0996 0.071 Uiso 1 1 calc R . .
H16B H 0.9103 1.2006 0.1342 0.071 Uiso 1 1 calc R . .
H16C H 0.8754 1.1766 0.0387 0.071 Uiso 1 1 calc R . .
C17 C 0.8304(2) 0.79892(16) 0.26957(15) 0.0330(5) Uani 1 1 d . . .
C18 C 0.8777(2) 0.85393(17) 0.34159(14) 0.0323(5) Uani 1 1 d . . .
C19 C 0.9882(2) 0.90571(16) 0.33032(14) 0.0312(5) Uani 1 1 d . . .
C20 C 1.0104(2) 0.88238(16) 0.25159(14) 0.0306(4) Uani 1 1 d . . .
C21 C 0.9139(2) 0.81514(16) 0.21492(14) 0.0309(5) Uani 1 1 d . . .
C22 C 0.7273(3) 0.7227(2) 0.2594(2) 0.0502(7) Uani 1 1 d . . .
H22A H 0.6837 0.7182 0.2018 0.075 Uiso 1 1 calc R . .
H22B H 0.6640 0.7397 0.2919 0.075 Uiso 1 1 calc R . .
H22C H 0.7670 0.6605 0.2778 0.075 Uiso 1 1 calc R . .
C23 C 0.8335(3) 0.8452(2) 0.42050(16) 0.0486(7) Uani 1 1 d . . .
H23A H 0.8414 0.9079 0.4480 0.073 Uiso 1 1 calc R . .
H23B H 0.8873 0.7977 0.4556 0.073 Uiso 1 1 calc R . .
H23C H 0.7428 0.8243 0.4094 0.073 Uiso 1 1 calc R . .
C24 C 1.0722(3) 0.9679(2) 0.39385(17) 0.0454(6) Uani 1 1 d . . .
H24A H 1.1288 1.0076 0.3681 0.068 Uiso 1 1 calc R . .
H24B H 1.1251 0.9268 0.4356 0.068 Uiso 1 1 calc R . .
H24C H 1.0173 1.0097 0.4192 0.068 Uiso 1 1 calc R . .
C25 C 1.1212(2) 0.9179(2) 0.21636(17) 0.0426(6) Uani 1 1 d . . .
H25A H 1.1556 0.9776 0.2439 0.064 Uiso 1 1 calc R . .
H25B H 1.0905 0.9303 0.1579 0.064 Uiso 1 1 calc R . .
H25C H 1.1895 0.8689 0.2243 0.064 Uiso 1 1 calc R . .
C26 C 0.9151(3) 0.75408(19) 0.14105(16) 0.0444(6) Uani 1 1 d . . .
H26A H 0.8263 0.7463 0.1093 0.067 Uiso 1 1 calc R . .
H26B H 0.9517 0.6906 0.1584 0.067 Uiso 1 1 calc R . .
H26C H 0.9680 0.7855 0.1073 0.067 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 C1 2.355(2) . ?
Zr1 C19 2.513(2) . ?
Zr1 C9 2.518(2) . ?
Zr1 C20 2.519(2) . ?
Zr1 C10 2.523(2) . ?
Zr1 C11 2.531(2) . ?
Zr1 C18 2.533(2) . ?
Zr1 C17 2.537(2) . ?
Zr1 C7 2.541(2) . ?
Zr1 C8 2.547(2) . ?
Zr1 C21 2.551(2) . ?
Zr1 H1 1.90(2) . ?
F1 C2 1.362(3) . ?
F2 C3 1.345(3) . ?
F3 C4 1.349(3) . ?
F4 C5 1.346(3) . ?
F5 C6 1.354(3) . ?
C1 C2 1.373(3) . ?
C1 C6 1.378(3) . ?
C2 C3 1.385(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.391(3) . ?
C7 C8 1.414(4) . ?
C7 C11 1.417(3) . ?
C7 C12 1.500(4) . ?
C8 C9 1.422(4) . ?
C8 C13 1.505(3) . ?
C9 C10 1.430(3) . ?
C9 C14 1.501(3) . ?
C10 C11 1.418(3) . ?
C10 C15 1.503(3) . ?
C11 C16 1.507(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.421(3) . ?
C17 C18 1.426(3) . ?
C17 C22 1.501(3) . ?
C18 C19 1.418(3) . ?
C18 C23 1.502(3) . ?
C19 C20 1.428(3) . ?
C19 C24 1.503(3) . ?
C20 C21 1.421(3) . ?
C20 C25 1.503(3) . ?
C21 C26 1.504(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9801 . ?
C25 H25B 0.9801 . ?
C25 H25C 0.9801 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
