#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101668.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_8101668
loop_
_publ_author_name
'Kempe, Rhett'
'Spannenberg, Anke'
'Lefeber, Claudia'
'Zippel, Torsten'
'Rosenthal, Uwe'
_publ_section_title
;
Crystal structure of 1-phenyl-2,2-bis(η⁵-2,4-cyclopentadiene-
1-yl)-2-pyridine-2-zircona-3-phenyl-3-methylaziridine, C₃₂H₃₅N₂Zr
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              791
_journal_page_last               792
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C32 H35 N2 Zr'
_chemical_formula_weight         538.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.265(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9653(9)
_cell_length_b                   15.127(2)
_cell_length_c                   19.6653(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2662.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.344
_refine_ls_R_factor_obs          0.0402
_refine_ls_wR_factor_obs         0.1158
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.8705(4) 0.4043(2) 0.7317(2) 0.0426(8) Uani 1 d . .
C2 C 0.9068(5) 0.3193(3) 0.7442(2) 0.0501(11) Uani 1 d . .
H2 H 0.8448(5) 0.2751(3) 0.7257(2) 0.060 Uiso 1 calc R .
C3 C 1.0319(5) 0.2956(3) 0.7831(3) 0.0582(13) Uani 1 d . .
H3 H 1.0539(5) 0.2361(3) 0.7904(3) 0.070 Uiso 1 calc R .
C4 C 1.1239(6) 0.3585(4) 0.8112(3) 0.0655(14) Uani 1 d . .
H4 H 1.2091(6) 0.3429(4) 0.8377(3) 0.079 Uiso 1 calc R .
C5 C 1.0889(6) 0.4453(4) 0.7997(3) 0.0658(14) Uani 1 d . .
H5 H 1.1496(6) 0.4899(4) 0.8185(3) 0.079 Uiso 1 calc R .
C6 C 0.9635(5) 0.4654(3) 0.7603(3) 0.0524(12) Uani 1 d . .
H6 H 0.9409(5) 0.5247(3) 0.7527(3) 0.063 Uiso 1 calc R .
C7 C 0.4795(4) 0.3323(3) 0.6325(2) 0.0378(9) Uani 1 d . .
C8 C 0.4973(5) 0.2571(3) 0.5853(2) 0.0451(10) Uani 1 d . .
C9 C 0.4112(6) 0.2508(4) 0.5233(2) 0.0569(13) Uani 1 d . .
H9 H 0.3392(6) 0.2936(4) 0.5127(2) 0.068 Uiso 1 calc R .
C10 C 0.4310(8) 0.1828(4) 0.4782(3) 0.078(2) Uani 1 d . .
H10 H 0.3742(8) 0.1812(4) 0.4371(3) 0.093 Uiso 1 calc R .
C11 C 0.5336(9) 0.1173(4) 0.4931(3) 0.090(2) Uani 1 d . .
H11 H 0.5471(9) 0.0716(4) 0.4624(3) 0.108 Uiso 1 calc R .
C12 C 0.6169(8) 0.1204(4) 0.5546(3) 0.082(2) Uani 1 d . .
H12 H 0.6852(8) 0.0757(4) 0.5657(3) 0.099 Uiso 1 calc R .
C13 C 0.5995(6) 0.1890(3) 0.5996(3) 0.0579(12) Uani 1 d . .
H13 H 0.6573(6) 0.1900(3) 0.6404(3) 0.070 Uiso 1 calc R .
C14 C 0.4912(5) 0.5212(3) 0.7229(2) 0.0493(11) Uani 1 d . .
H14 H 0.4294(5) 0.4887(3) 0.7499(2) 0.059 Uiso 1 calc R .
C15 C 0.6323(6) 0.5523(3) 0.7422(2) 0.0519(12) Uani 1 d . .
H15 H 0.6821(6) 0.5435(3) 0.7844(2) 0.062 Uiso 1 calc R .
C16 C 0.6880(6) 0.5994(3) 0.6877(3) 0.0532(12) Uani 1 d . .
H16 H 0.7809(6) 0.6268(3) 0.6874(3) 0.064 Uiso 1 calc R .
C17 C 0.5797(6) 0.5977(3) 0.6343(3) 0.0544(12) Uani 1 d . .
H17 H 0.5865(6) 0.6250(3) 0.5922(3) 0.065 Uiso 1 calc R .
C18 C 0.4579(5) 0.5475(3) 0.6549(2) 0.0493(11) Uani 1 d . .
H18 H 0.3714(5) 0.5342(3) 0.6285(2) 0.059 Uiso 1 calc R .
C19 C 0.7168(7) 0.3884(4) 0.5280(2) 0.0619(14) Uani 1 d . .
H19 H 0.6438(7) 0.3519(4) 0.5076(2) 0.074 Uiso 1 calc R .
C20 C 0.7195(6) 0.4784(4) 0.5241(2) 0.0580(13) Uani 1 d . .
H20 H 0.6480(6) 0.5134(4) 0.5010(2) 0.070 Uiso 1 calc R .
C21 C 0.8438(7) 0.5085(4) 0.5594(3) 0.067(2) Uani 1 d . .
H21 H 0.8729(7) 0.5673(4) 0.5639(3) 0.080 Uiso 1 calc R .
C22 C 0.9189(6) 0.4371(6) 0.5872(3) 0.082(2) Uani 1 d . .
H22 H 1.0070(6) 0.4387(6) 0.6145(3) 0.098 Uiso 1 calc R .
C23 C 0.8386(8) 0.3609(4) 0.5669(3) 0.079(2) Uani 1 d . .
H23 H 0.8638(8) 0.3028(4) 0.5779(3) 0.095 Uiso 1 calc R .
C24 C 0.5286(4) 0.2879(3) 0.7530(2) 0.0382(9) Uani 1 d . .
C25 C 0.5826(5) 0.3166(3) 0.8174(2) 0.0466(10) Uani 1 d . .
H25 H 0.6484(5) 0.3641(3) 0.8211(2) 0.056 Uiso 1 calc R .
C26 C 0.5390(6) 0.2749(4) 0.8758(2) 0.0637(15) Uani 1 d . .
H26 H 0.5778(6) 0.2942(4) 0.9181(2) 0.076 Uiso 1 calc R .
C27 C 0.4381(6) 0.2047(4) 0.8724(3) 0.0647(15) Uani 1 d . .
H27 H 0.4072(6) 0.1778(4) 0.9118(3) 0.078 Uiso 1 calc R .
C28 C 0.3863(5) 0.1767(3) 0.8093(3) 0.0586(13) Uani 1 d . .
H28 H 0.3200(5) 0.1294(3) 0.8059(3) 0.070 Uiso 1 calc R .
C29 C 0.4290(5) 0.2162(3) 0.7512(3) 0.0482(11) Uani 1 d . .
H29 H 0.3910(5) 0.1952(3) 0.7093(3) 0.058 Uiso 1 calc R .
C30 C 0.3141(5) 0.3567(3) 0.6382(3) 0.0527(12) Uani 1 d . .
H30A H 0.3066(5) 0.4055(3) 0.6690(3) 0.079 Uiso 1 calc R .
H30B H 0.2612(5) 0.3068(3) 0.6550(3) 0.079 Uiso 1 calc R .
H30C H 0.2713(5) 0.3731(3) 0.5941(3) 0.079 Uiso 1 calc R .
C31 C 0.1095(13) 0.1239(7) 0.6153(6) 0.163(4) Uiso 1 d . .
H31A H 0.1239(13) 0.1211(7) 0.6640(6) 0.245 Uiso 1 calc R .
H31B H 0.0339(13) 0.1669(7) 0.6030(6) 0.245 Uiso 1 calc R .
H31C H 0.2015(13) 0.1405(7) 0.5961(6) 0.245 Uiso 1 calc R .
C32 C 0.0627(13) 0.0376(7) 0.5891(5) 0.145(4) Uiso 1 d . .
H32A H -0.0288(13) 0.0200(7) 0.6094(5) 0.174 Uiso 1 calc R .
H32B H 0.1390(13) -0.0059(7) 0.6015(5) 0.174 Uiso 1 calc R .
C33 C 0.0373(13) 0.0404(6) 0.5129(6) 0.148(4) Uiso 1 d . .
H33A H -0.0237(13) 0.0914(6) 0.5001(6) 0.177 Uiso 1 calc R .
H33B H 0.1325(13) 0.0468(6) 0.4923(6) 0.177 Uiso 1 calc R .
N2 N 0.5713(4) 0.3306(2) 0.6948(2) 0.0376(8) Uani 1 d . .
Zr1 Zr 0.67148(4) 0.43874(2) 0.64792(2) 0.0341(2) Uani 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
N1 C2 1.346(5) . ?
N1 C6 1.346(6) . ?
N1 Zr1 2.415(4) . ?
C2 C3 1.370(6) . ?
C3 C4 1.356(7) . ?
C4 C5 1.365(7) . ?
C5 C6 1.363(7) . ?
C7 N2 1.436(5) . ?
C7 C8 1.483(6) . ?
C7 C30 1.538(6) . ?
C7 Zr1 2.364(4) . ?
C8 C13 1.396(7) . ?
C8 C9 1.408(6) . ?
C9 C10 1.377(7) . ?
C10 C11 1.373(10) . ?
C11 C12 1.385(9) . ?
C12 C13 1.378(7) . ?
C14 C15 1.382(7) . ?
C14 C18 1.411(6) . ?
C14 Zr1 2.571(4) . ?
C15 C16 1.402(7) . ?
C15 Zr1 2.566(4) . ?
C16 C17 1.390(7) . ?
C16 Zr1 2.554(5) . ?
C17 C18 1.409(7) . ?
C17 Zr1 2.551(5) . ?
C18 Zr1 2.534(4) . ?
C19 C23 1.362(8) . ?
C19 C20 1.363(8) . ?
C19 Zr1 2.532(5) . ?
C20 C21 1.357(7) . ?
C20 Zr1 2.568(4) . ?
C21 C22 1.370(8) . ?
C21 Zr1 2.614(5) . ?
C22 C23 1.405(9) . ?
C22 Zr1 2.578(5) . ?
C23 Zr1 2.538(5) . ?
C24 N2 1.388(5) . ?
C24 C25 1.399(6) . ?
C24 C29 1.404(6) . ?
C25 C26 1.386(6) . ?
C26 C27 1.394(8) . ?
C27 C28 1.367(8) . ?
C28 C29 1.364(6) . ?
C31 C32 1.456(12) . ?
C32 C33 1.503(13) . ?
C33 C33 1.47(2) 3_556 ?
N2 Zr1 2.103(3) . ?
