#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062896.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_4062896
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049745u
_journal_year                    2004
_chemical_formula_sum            'C25 H30 F N Zr'
_chemical_formula_weight         454.72
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.753(2)
_cell_length_b                   18.251(4)
_cell_length_c                   25.778(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4118.1(15)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.467
_cod_database_code               4062896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.5298(4) 0.31390(16) 0.84330(13) 0.0366(8) Uani 1 1 d . . .
C2 C 0.5805(4) 0.31677(16) 0.89503(12) 0.0352(8) Uani 1 1 d . . .
C3 C 0.4491(4) 0.32094(16) 0.92728(15) 0.0433(9) Uani 1 1 d . . .
H3 H 0.4492 0.3242 0.9641 0.052 Uiso 1 1 calc R . .
C4 C 0.3202(4) 0.31940(16) 0.89568(15) 0.0444(9) Uani 1 1 d . . .
H4 H 0.2172 0.3220 0.9071 0.053 Uiso 1 1 calc R . .
C5 C 0.3693(4) 0.31321(16) 0.84340(14) 0.0419(8) Uani 1 1 d . . .
H5 H 0.3051 0.3093 0.8138 0.050 Uiso 1 1 calc R . .
C6 C 0.2217(3) 0.11108(15) 0.84427(11) 0.0311(7) Uani 1 1 d . . .
C7 C 0.2863(4) 0.06941(15) 0.88455(11) 0.0329(7) Uani 1 1 d . . .
C8 C 0.3590(4) -0.00409(16) 0.87550(12) 0.0390(8) Uani 1 1 d . . .
H8A H 0.2908 -0.0431 0.8888 0.047 Uiso 1 1 calc R . .
H8B H 0.4565 -0.0069 0.8948 0.047 Uiso 1 1 calc R . .
C9 C 0.3893(4) -0.01673(17) 0.81770(13) 0.0410(8) Uani 1 1 d . . .
H9A H 0.4798 0.0121 0.8070 0.049 Uiso 1 1 calc R . .
H9B H 0.4122 -0.0692 0.8118 0.049 Uiso 1 1 calc R . .
C10 C 0.2530(4) 0.00546(17) 0.78487(12) 0.0410(8) Uani 1 1 d . . .
H10A H 0.1610 -0.0211 0.7970 0.049 Uiso 1 1 calc R . .
H10B H 0.2717 -0.0084 0.7483 0.049 Uiso 1 1 calc R . .
C11 C 0.2250(4) 0.08795(17) 0.78833(11) 0.0386(8) Uani 1 1 d . . .
H11A H 0.3073 0.1145 0.7699 0.046 Uiso 1 1 calc R . .
H11B H 0.1265 0.1003 0.7716 0.046 Uiso 1 1 calc R . .
C12 C 0.1524(4) 0.17307(17) 0.86667(14) 0.0424(8) Uani 1 1 d . . .
H12 H 0.1021 0.2112 0.8483 0.051 Uiso 1 1 calc R . .
C13 C 0.1702(4) 0.16913(19) 0.92081(15) 0.0492(10) Uani 1 1 d . . .
H13 H 0.1336 0.2038 0.9453 0.059 Uiso 1 1 calc R . .
C14 C 0.2513(4) 0.10517(19) 0.93206(12) 0.0448(9) Uani 1 1 d . . .
H14 H 0.2785 0.0884 0.9657 0.054 Uiso 1 1 calc R . .
C15 C 0.5242(5) 0.18184(18) 0.97330(12) 0.0398(8) Uani 1 1 d . . .
C16 C 0.5906(5) 0.10681(19) 0.98617(13) 0.0512(10) Uani 1 1 d . . .
H16A H 0.6499 0.1096 1.0188 0.061 Uiso 1 1 calc R . .
H16B H 0.5069 0.0710 0.9911 0.061 Uiso 1 1 calc R . .
C17 C 0.6917(4) 0.08253(17) 0.94300(13) 0.0406(8) Uani 1 1 d . . .
C18 C 0.8141(5) 0.0350(2) 0.9495(2) 0.0590(12) Uani 1 1 d . . .
H18 H 0.831(5) 0.022(2) 0.9813(15) 0.058(12) Uiso 1 1 d . . .
C19 C 0.9011(5) 0.0137(2) 0.9079(2) 0.0664(13) Uani 1 1 d . . .
H19 H 0.987(5) -0.021(2) 0.9131(16) 0.074(12) Uiso 1 1 d . . .
C20 C 0.8649(4) 0.0417(2) 0.8600(2) 0.0556(10) Uani 1 1 d . . .
H20 H 0.920(5) 0.030(2) 0.8295(17) 0.072(14) Uiso 1 1 d . . .
C21 C 0.7433(4) 0.08882(19) 0.85512(15) 0.0410(8) Uani 1 1 d . . .
H21 H 0.713(4) 0.1103(18) 0.8218(13) 0.049(10) Uiso 1 1 d . . .
C22 C 0.6372(4) 0.3129(2) 0.79783(13) 0.0493(9) Uani 1 1 d . . .
H22A H 0.6325 0.3606 0.7796 0.059 Uiso 1 1 calc R . .
H22B H 0.6053 0.2743 0.7731 0.059 Uiso 1 1 calc R . .
C23 C 0.8006(5) 0.2984(2) 0.81549(17) 0.0689(12) Uani 1 1 d . . .
H23A H 0.8127 0.2455 0.8226 0.083 Uiso 1 1 calc R . .
H23B H 0.8715 0.3115 0.7870 0.083 Uiso 1 1 calc R . .
C24 C 0.8432(4) 0.3403(2) 0.86257(17) 0.0634(11) Uani 1 1 d . . .
H24A H 0.8327 0.3934 0.8553 0.076 Uiso 1 1 calc R . .
H24B H 0.9518 0.3306 0.8708 0.076 Uiso 1 1 calc R . .
C25 C 0.7454(4) 0.32091(18) 0.90965(14) 0.0449(9) Uani 1 1 d . . .
H25A H 0.7788 0.2731 0.9239 0.054 Uiso 1 1 calc R . .
H25B H 0.7594 0.3585 0.9369 0.054 Uiso 1 1 calc R . .
N N 0.6561(3) 0.11020(13) 0.89552(9) 0.0328(6) Uani 1 1 d . . .
F F 0.5082(2) 0.16824(9) 0.81519(6) 0.0367(4) Uani 1 1 d . . .
Zr Zr 0.43111(3) 0.193457(14) 0.887052(10) 0.02694(13) Uani 1 1 d . . .
H15A H 0.610(4) 0.217(2) 0.9768(13) 0.055(10) Uiso 1 1 d . . .
H15B H 0.449(4) 0.1978(19) 0.9979(16) 0.062(12) Uiso 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
C1 C5 1.405(5) . ?
C1 C2 1.406(4) . ?
C1 C22 1.503(5) . ?
C1 Zr 2.617(3) . ?
C2 C3 1.421(5) . ?
C2 C25 1.494(5) . ?
C2 Zr 2.611(3) . ?
C3 C4 1.392(5) . ?
C3 Zr 2.552(3) . ?
C4 C5 1.419(5) . ?
C4 Zr 2.505(3) . ?
C5 Zr 2.517(3) . ?
C6 C7 1.405(4) . ?
C6 C12 1.408(4) . ?
C6 C11 1.503(4) . ?
C6 Zr 2.614(3) . ?
C7 C14 1.421(4) . ?
C7 C8 1.503(4) . ?
C7 Zr 2.596(3) . ?
C8 C9 1.531(5) . ?
C9 C10 1.518(5) . ?
C10 C11 1.528(4) . ?
C12 C13 1.406(5) . ?
C12 Zr 2.523(3) . ?
C13 C14 1.397(5) . ?
C13 Zr 2.484(3) . ?
C14 Zr 2.533(3) . ?
C15 C16 1.524(5) . ?
C15 Zr 2.377(3) . ?
C16 C17 1.489(5) . ?
C17 N 1.360(4) . ?
C17 C18 1.388(5) . ?
C18 C19 1.372(7) . ?
C19 C20 1.373(7) . ?
C20 C21 1.374(5) . ?
C21 N 1.349(4) . ?
C22 C23 1.524(6) . ?
C23 C24 1.482(6) . ?
C24 C25 1.527(5) . ?
N Zr 2.497(3) . ?
F Zr 2.0247(17) . ?
