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#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060488.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_4060488
loop_
_publ_author_name
'Merle, Philippe G.'
'Cheron, Virginie'
'Hagen, Henk'
'Lutz, Martin'
'Spek, Anthony L.'
'Deelman, Berth-Jan'
'van Koten, Gerard'
_publ_section_title
;
Fluorous Zirconocene(IV) Complexes and their Olefin Polymerization Activity
in Toluene and Fluorous Biphasic Solvent Systems
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049507z
_journal_year                    2005
_chemical_formula_moiety         'C21 H6 Br F15 Si'
_chemical_formula_sum            'C21 H6 Br F15 Si'
_chemical_formula_weight         651.26
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   15.9230(12)
_cell_length_b                   15.9230(12)
_cell_length_c                   29.4013(16)
_cell_measurement_temperature    150(2)
_cell_volume                     6455.8(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.010
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4060488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Br1 Br 0.3333 0.6667 -0.043457(17) 0.03052(14) Uani 1 3 d S . .
Si1 Si 0.3333 0.6667 0.03202(5) 0.0209(3) Uani 1 3 d S . .
F13 F 0.43946(11) 0.52000(12) -0.02516(6) 0.0286(4) Uani 1 1 d . . .
F14 F 0.35239(13) 0.33061(13) -0.04587(6) 0.0351(4) Uani 1 1 d . . .
F15 F 0.19965(13) 0.19879(12) 0.00444(6) 0.0378(4) Uani 1 1 d . . .
F16 F 0.13813(12) 0.25944(12) 0.07717(6) 0.0315(4) Uani 1 1 d . . .
F17 F 0.23062(12) 0.44768(12) 0.10034(5) 0.0315(4) Uani 1 1 d . . .
C11 C 0.3900(2) 0.5953(2) 0.05200(10) 0.0253(6) Uani 1 1 d . . .
H11A H 0.4571 0.6260 0.0402 0.030 Uiso 1 1 calc R . .
H11B H 0.3938 0.5984 0.0856 0.030 Uiso 1 1 calc R . .
C12 C 0.33680(19) 0.49043(19) 0.03776(9) 0.0219(6) Uani 1 1 d . . .
C13 C 0.36427(19) 0.4573(2) 0.00025(9) 0.0222(6) Uani 1 1 d . . .
C14 C 0.3193(2) 0.3603(2) -0.01107(9) 0.0243(6) Uani 1 1 d . . .
C15 C 0.2422(2) 0.2936(2) 0.01454(10) 0.0254(6) Uani 1 1 d . . .
C16 C 0.21124(19) 0.3241(2) 0.05137(9) 0.0239(6) Uani 1 1 d . . .
C17 C 0.2591(2) 0.4208(2) 0.06256(9) 0.0225(6) Uani 1 1 d . . .
Br2 Br 0.0000 0.0000 0.067642(16) 0.02630(14) Uani 1 3 d S . .
Si52 Si 0.0000 0.0000 0.14237(4) 0.0176(3) Uani 1 3 d S . .
F23 F 0.16352(13) 0.19948(12) 0.21579(6) 0.0329(4) Uani 1 1 d . . .
F24 F 0.30151(15) 0.38212(13) 0.19494(7) 0.0501(6) Uani 1 1 d . . .
F25 F 0.42031(14) 0.41496(14) 0.12278(8) 0.0587(6) Uani 1 1 d . . .
F26 F 0.39637(13) 0.26384(16) 0.07015(7) 0.0522(6) Uani 1 1 d . . .
F27 F 0.25424(13) 0.08336(13) 0.08902(6) 0.0362(4) Uani 1 1 d . . .
C21 C 0.12421(19) 0.03440(19) 0.16362(9) 0.0203(6) Uani 1 1 d . . .
H21A H 0.1212 0.0266 0.1971 0.024 Uiso 1 1 calc R . .
H21B H 0.1427 -0.0115 0.1508 0.024 Uiso 1 1 calc R . .
C22 C 0.20253(19) 0.1361(2) 0.15226(9) 0.0206(6) Uani 1 1 d . . .
C23 C 0.2186(2) 0.2146(2) 0.17865(9) 0.0243(6) Uani 1 1 d . . .
C24 C 0.2902(2) 0.3079(2) 0.16888(11) 0.0331(8) Uani 1 1 d . . .
C25 C 0.3499(2) 0.3245(2) 0.13231(12) 0.0373(9) Uani 1 1 d . . .
C26 C 0.3373(2) 0.2485(2) 0.10565(11) 0.0346(8) Uani 1 1 d . . .
C27 C 0.2638(2) 0.1563(2) 0.11543(10) 0.0259(6) Uani 1 1 d . . .
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
Br1 Si1 2.2192(15) . ?
Si1 C11 1.864(3) 2_665 ?
Si1 C11 1.864(3) 3_565 ?
Si1 C11 1.864(3) . ?
F13 C13 1.339(3) . ?
F14 C14 1.341(3) . ?
F15 C15 1.343(3) . ?
F16 C16 1.339(3) . ?
F17 C17 1.348(3) . ?
C11 C12 1.506(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.384(4) . ?
C12 C17 1.385(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.375(4) . ?
C16 C17 1.374(4) . ?
Br2 Si52 2.1971(14) . ?
Si52 C21 1.876(3) . ?
Si52 C21 1.876(3) 3 ?
Si52 C21 1.876(3) 2 ?
F23 C23 1.344(3) . ?
F24 C24 1.343(4) . ?
F25 C25 1.340(3) . ?
F26 C26 1.343(4) . ?
F27 C27 1.341(3) . ?
C21 C22 1.506(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.383(4) . ?
C22 C27 1.383(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.371(5) . ?
C25 C26 1.370(5) . ?
C26 C27 1.374(4) . ?
