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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101271.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_8101271
loop_
_publ_author_name
'Spannenberg, Anke'
'Zippel, Thorsten'
'Rosenthal, Uwe'
_publ_section_title
;
Crystal structure of bis(cyclopentadienyl)titanium-N,N-bis(cyclohexyl)
diazabuta-1,3-diene, C₂₄H₃₄N₂Ti
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              365
_journal_page_last               366
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C24 H34 N2 Ti'
_chemical_formula_weight         398.43
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.000(4)
_cell_length_b                   14.383(3)
_cell_length_c                   7.907(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2160.8(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.225
_refine_ls_R_factor_obs          0.0294
_refine_ls_wR_factor_obs         0.0642
_cod_database_code               8101271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 1.0348(2) 0.3220(3) -0.2343(5) 0.0721(11) Uani 1 d . .
H1 H 1.0628(2) 0.3748(3) -0.2409(5) 0.086 Uiso 1 calc R .
C2 C 1.0586(2) 0.2360(3) -0.2236(4) 0.0790(12) Uani 1 d . .
H2 H 1.1056(2) 0.2182(3) -0.2199(4) 0.095 Uiso 1 calc R .
C3 C 1.0000 0.1762(3) -0.2189(7) 0.099(2) Uani 1 d S .
H3 H 1.0000 0.1116(3) -0.2137(7) 0.118 Uiso 1 calc SR .
C4 C 1.0000 0.4325(2) 0.0787(7) 0.073(2) Uani 1 d S .
H4 H 1.0000 0.4701(2) -0.0171(7) 0.088 Uiso 1 calc SR .
C5 C 1.0589(2) 0.3994(2) 0.1630(5) 0.0671(10) Uani 1 d . .
H5 H 1.1056(2) 0.4096(2) 0.1326(5) 0.080 Uiso 1 calc R .
C6 C 1.0358(2) 0.3490(2) 0.2991(5) 0.0568(10) Uani 1 d . .
H6 H 1.0644(2) 0.3196(2) 0.3783(5) 0.068 Uiso 1 calc R .
C7 C 1.03613(12) 0.0933(2) 0.1260(4) 0.0420(7) Uani 1 d . .
H7 H 1.0609(11) 0.0349(16) 0.1165(28) 0.038(6) Uiso 1 d . .
C8 C 1.14435(12) 0.1732(2) 0.1985(3) 0.0397(6) Uani 1 d . .
H8 H 1.16018(12) 0.2379(2) 0.2071(3) 0.048 Uiso 1 calc R .
C9 C 1.19275(11) 0.1250(2) 0.0732(5) 0.0491(8) Uani 1 d . .
H9A H 1.19101(11) 0.1577(2) -0.0341(5) 0.059 Uiso 1 calc R .
H9B H 1.17618(11) 0.0621(2) 0.0545(5) 0.059 Uiso 1 calc R .
C10 C 1.26892(14) 0.1219(2) 0.1357(5) 0.0610(8) Uani 1 d . .
H10A H 1.29733(14) 0.0869(2) 0.0562(5) 0.073 Uiso 1 calc R .
H10B H 1.28752(14) 0.1847(2) 0.1411(5) 0.073 Uiso 1 calc R .
C11 C 1.27384(15) 0.0774(2) 0.3088(5) 0.0654(9) Uani 1 d . .
H11A H 1.25925(15) 0.0129(2) 0.3016(5) 0.078 Uiso 1 calc R .
H11B H 1.32227(15) 0.0789(2) 0.3474(5) 0.078 Uiso 1 calc R .
C12 C 1.2280(2) 0.1277(2) 0.4329(5) 0.0636(9) Uani 1 d . .
H12A H 1.2452(2) 0.1907(2) 0.4469(5) 0.076 Uiso 1 calc R .
H12B H 1.2307(2) 0.0968(2) 0.5418(5) 0.076 Uiso 1 calc R .
C13 C 1.15189(15) 0.1302(2) 0.3742(4) 0.0534(7) Uani 1 d . .
H13A H 1.12427(15) 0.1660(2) 0.4543(4) 0.064 Uiso 1 calc R .
H13B H 1.13331(15) 0.0674(2) 0.3723(4) 0.064 Uiso 1 calc R .
N N 1.07017(9) 0.17549(12) 0.1444(3) 0.0364(5) Uani 1 d . .
Ti Ti 1.0000 0.26731(3) 0.04527(9) 0.0309(2) Uani 1 d S .
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 C2 1.319(5) . ?
C1 C1 1.322(7) 4_755 ?
C1 Ti 2.438(4) . ?
C2 C3 1.408(5) . ?
C2 Ti 2.442(3) . ?
C3 C2 1.408(5) 4_755 ?
C3 Ti 2.466(5) . ?
C4 C5 1.387(5) . ?
C4 C5 1.387(5) 4_755 ?
C4 Ti 2.391(4) . ?
C5 C6 1.370(5) . ?
C5 Ti 2.394(3) . ?
C6 C6 1.362(7) 4_755 ?
C6 Ti 2.423(3) . ?
C7 N 1.355(3) . ?
C7 C7 1.373(5) 4_755 ?
C7 Ti 2.672(3) . ?
C8 N 1.473(3) . ?
C8 C9 1.520(4) . ?
C8 C13 1.527(4) . ?
C9 C10 1.530(4) . ?
C10 C11 1.514(5) . ?
C11 C12 1.498(5) . ?
C12 C13 1.520(4) . ?
N Ti 2.034(2) . ?
Ti N 2.034(2) 4_755 ?
Ti C5 2.394(3) 4_755 ?
Ti C6 2.423(3) 4_755 ?
Ti C1 2.438(4) 4_755 ?
Ti C2 2.442(3) 4_755 ?
