#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061810.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_4061810
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050741e
_journal_year                    2005
_chemical_formula_sum            'C62 H32 B2 F30 O4 Zr2'
_chemical_formula_weight         1614.94
_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                90.053(17)
_cell_angle_beta                 118.416(13)
_cell_angle_gamma                108.960(12)
_cell_formula_units_Z            1
_cell_length_a                   11.9868(16)
_cell_length_b                   12.3812(17)
_cell_length_c                   12.543(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1521.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.763
_cod_database_code               4061810
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 0.73886(6) 0.51384(6) 0.63098(6) 0.0563(3) Uani 1 1 d . . .
O1 O 0.5704(6) 0.3883(5) 0.4822(6) 0.0952(19) Uani 1 1 d . . .
C1 C 0.8425(8) 0.8218(7) 1.2375(8) 0.073(2) Uani 1 1 d . . .
H1A H 0.8510 0.7757 1.1821 0.110 Uiso 1 1 calc R . .
H1B H 0.8119 0.7731 1.2851 0.110 Uiso 1 1 calc R . .
H1C H 0.9296 0.8816 1.2918 0.110 Uiso 1 1 calc R . .
B1 B 0.7324(8) 0.8810(7) 1.1584(8) 0.0559(19) Uani 1 1 d . . .
C2 C 0.4542(7) 0.3386(6) 0.3951(6) 0.0552(16) Uani 1 1 d . . .
O2 O 0.3628(6) 0.3780(5) 0.3739(6) 0.0884(17) Uani 1 1 d . . .
C3 C 0.4234(9) 0.2333(7) 0.3161(8) 0.082(2) Uani 1 1 d . . .
H3A H 0.3290 0.2050 0.2524 0.122 Uiso 1 1 calc R . .
H3B H 0.4411 0.1748 0.3649 0.122 Uiso 1 1 calc R . .
H3C H 0.4799 0.2513 0.2792 0.122 Uiso 1 1 calc R . .
C11 C 0.8806(10) 0.5121(12) 0.8515(9) 0.105(4) Uani 1 1 d . . .
H11 H 0.9659 0.5717 0.8942 0.126 Uiso 1 1 calc R . .
C12 C 0.7638(11) 0.5141(9) 0.8403(8) 0.088(3) Uani 1 1 d . . .
H12 H 0.7550 0.5746 0.8756 0.105 Uiso 1 1 calc R . .
C13 C 0.6582(9) 0.4094(9) 0.7666(9) 0.089(3) Uani 1 1 d . . .
H13 H 0.5667 0.3889 0.7430 0.107 Uiso 1 1 calc R . .
C14 C 0.7119(16) 0.3437(9) 0.7358(9) 0.107(4) Uani 1 1 d . . .
H14 H 0.6634 0.2695 0.6877 0.128 Uiso 1 1 calc R . .
C15 C 0.8505(16) 0.4036(15) 0.7868(13) 0.130(5) Uani 1 1 d . . .
H15 H 0.9119 0.3777 0.7799 0.156 Uiso 1 1 calc R . .
C16 C 0.8318(13) 0.5183(9) 0.4913(11) 0.100(3) Uani 1 1 d . . .
H16 H 0.7955 0.4525 0.4321 0.120 Uiso 1 1 calc R . .
C17 C 0.7853(10) 0.6073(7) 0.4720(8) 0.084(2) Uani 1 1 d . . .
H17 H 0.7122 0.6120 0.4002 0.100 Uiso 1 1 calc R . .
C18 C 0.8678(11) 0.6893(8) 0.5801(10) 0.096(3) Uani 1 1 d . . .
H18 H 0.8621 0.7608 0.5934 0.115 Uiso 1 1 calc R . .
C19 C 0.9592(10) 0.6465(15) 0.6635(11) 0.126(5) Uani 1 1 d . . .
H19 H 1.0249 0.6838 0.7444 0.152 Uiso 1 1 calc R . .
C20 C 0.9392(14) 0.5379(15) 0.6092(15) 0.129(5) Uani 1 1 d . . .
H20 H 0.9876 0.4901 0.6448 0.155 Uiso 1 1 calc R . .
C21 C 0.5856(7) 0.7738(5) 1.0634(6) 0.0511(16) Uani 1 1 d . . .
C22 C 0.4569(7) 0.7576(6) 1.0477(6) 0.0571(17) Uani 1 1 d . . .
F22 F 0.4429(4) 0.8354(4) 1.1123(4) 0.0772(12) Uani 1 1 d . . .
F23 F 0.2179(4) 0.6594(4) 0.9590(4) 0.0895(14) Uani 1 1 d . . .
C23 C 0.3372(7) 0.6677(6) 0.9678(7) 0.0634(19) Uani 1 1 d . . .
F24 F 0.2246(5) 0.4970(4) 0.8170(5) 0.1081(18) Uani 1 1 d . . .
C24 C 0.3419(8) 0.5857(6) 0.8974(8) 0.074(2) Uani 1 1 d . . .
F25 F 0.4650(6) 0.5216(4) 0.8291(5) 0.0995(16) Uani 1 1 d . . .
C25 C 0.4614(8) 0.5981(6) 0.9040(7) 0.068(2) Uani 1 1 d . . .
C26 C 0.5772(8) 0.6885(6) 0.9854(7) 0.0652(19) Uani 1 1 d . . .
F26 F 0.6942(5) 0.6972(4) 0.9852(4) 0.0861(14) Uani 1 1 d . . .
C31 C 0.7195(7) 0.9596(6) 1.2547(6) 0.0564(17) Uani 1 1 d . . .
F32 F 0.7493(5) 1.1358(4) 1.1747(5) 0.0854(14) Uani 1 1 d . . .
C32 C 0.7340(8) 1.0761(6) 1.2601(7) 0.0627(18) Uani 1 1 d . . .
F33 F 0.7484(6) 1.2543(4) 1.3459(6) 0.119(2) Uani 1 1 d . . .
C33 C 0.7341(9) 1.1409(7) 1.3518(9) 0.080(2) Uani 1 1 d . . .
F34 F 0.7116(8) 1.1515(6) 1.5251(6) 0.148(3) Uani 1 1 d . . .
C34 C 0.7144(11) 1.0896(10) 1.4380(9) 0.096(3) Uani 1 1 d . . .
F35 F 0.6683(9) 0.9178(7) 1.5190(6) 0.159(3) Uani 1 1 d . . .
C35 C 0.6957(11) 0.9763(10) 1.4363(8) 0.098(3) Uani 1 1 d . . .
F36 F 0.6691(6) 0.7979(5) 1.3462(5) 0.1061(18) Uani 1 1 d . . .
C36 C 0.6972(8) 0.9149(7) 1.3455(8) 0.073(2) Uani 1 1 d . . .
C41 C 0.7846(7) 0.9655(5) 1.0739(6) 0.0532(16) Uani 1 1 d . . .
F42 F 0.5654(4) 0.9127(4) 0.8929(4) 0.0776(12) Uani 1 1 d . . .
C42 C 0.7032(7) 0.9741(6) 0.9539(7) 0.0606(18) Uani 1 1 d . . .
F43 F 0.6589(6) 1.0466(4) 0.7678(5) 0.0944(15) Uani 1 1 d . . .
C43 C 0.7470(9) 1.0433(7) 0.8854(8) 0.069(2) Uani 1 1 d . . .
F44 F 0.9279(6) 1.1844(5) 0.8750(6) 0.120(2) Uani 1 1 d . . .
C44 C 0.8809(10) 1.1139(7) 0.9390(10) 0.081(2) Uani 1 1 d . . .
C45 C 0.9682(9) 1.1111(7) 1.0573(11) 0.085(3) Uani 1 1 d . . .
F45 F 1.1015(5) 1.1816(5) 1.1148(7) 0.131(2) Uani 1 1 d . . .
F46 F 1.0126(5) 1.0452(4) 1.2414(5) 0.1010(16) Uani 1 1 d . . .
C46 C 0.9208(8) 1.0386(6) 1.1221(8) 0.070(2) 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
Zr1 O2 2.067(5) 2_666 ?
Zr1 O1 2.084(6) . ?
Zr1 C19 2.448(9) . ?
Zr1 C11 2.467(9) . ?
Zr1 C20 2.467(10) . ?
Zr1 C16 2.477(8) . ?
Zr1 C15 2.485(9) . ?
Zr1 C12 2.497(8) . ?
Zr1 C14 2.498(9) . ?
Zr1 C13 2.501(9) . ?
Zr1 C17 2.503(9) . ?
Zr1 C18 2.506(9) . ?
O1 C2 1.227(8) . ?
C1 B1 1.627(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
B1 C31 1.645(10) . ?
B1 C21 1.661(10) . ?
B1 C41 1.678(11) . ?
C2 O2 1.256(8) . ?
C2 C3 1.468(9) . ?
O2 Zr1 2.067(5) 2_666 ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 C12 1.347(13) . ?
C11 C15 1.414(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.342(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(16) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.363(12) . ?
C16 C20 1.373(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.385(9) . ?
C21 C22 1.403(9) . ?
C22 F22 1.360(8) . ?
C22 C23 1.376(10) . ?
F23 C23 1.350(8) . ?
C23 C24 1.377(11) . ?
F24 C24 1.359(8) . ?
C24 C25 1.351(11) . ?
F25 C25 1.359(8) . ?
C25 C26 1.365(10) . ?
C26 F26 1.373(8) . ?
C31 C36 1.367(10) . ?
C31 C32 1.393(10) . ?
F32 C32 1.352(8) . ?
C32 C33 1.401(11) . ?
F33 C33 1.365(9) . ?
C33 C34 1.333(13) . ?
F34 C34 1.353(10) . ?
C34 C35 1.346(13) . ?
F35 C35 1.372(11) . ?
C35 C36 1.379(11) . ?
F36 C36 1.378(9) . ?
C41 C42 1.378(10) . ?
C41 C46 1.396(10) . ?
F42 C42 1.368(8) . ?
C42 C43 1.374(11) . ?
F43 C43 1.356(9) . ?
C43 C44 1.361(12) . ?
F44 C44 1.355(9) . ?
C44 C45 1.358(13) . ?
C45 F45 1.353(9) . ?
C45 C46 1.378(12) . ?
F46 C46 1.353(9) . ?
