#------------------------------------------------------------------------------
#$Date: 2018-08-17 13:49:55 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062551.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_4062551
loop_
_publ_author_name
'Scholz, Joachim'
'Kahlert, Steffen'
'Görls, Helmar'
_publ_section_title
;
 Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium
 Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_page_last               1603
_journal_paper_doi               10.1021/om0341956
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C42 H50 N2 Ti'
_chemical_formula_weight         630.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.454(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.196(2)
_cell_length_b                   9.3470(9)
_cell_length_c                   22.620(3)
_cell_measurement_temperature    183(2)
_cell_volume                     3649.3(7)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.148
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Ti Ti 0.74817(4) 0.48540(6) 0.94373(3) 0.0339(3) Uani 1 1 d . . .
N1 N 0.84338(16) 0.4708(3) 0.92153(13) 0.0363(7) Uani 1 1 d . . .
N2 N 0.64125(16) 0.4658(3) 0.89083(13) 0.0357(7) Uani 1 1 d . . .
C1 C 0.7562(2) 0.7115(4) 0.95024(19) 0.0405(9) Uani 1 1 d . . .
C2 C 0.8329(2) 0.6719(4) 0.98559(19) 0.0413(9) Uani 1 1 d . . .
C3 C 0.8756(2) 0.5636(4) 0.97142(17) 0.0399(9) Uani 1 1 d . . .
C4 C 0.8967(2) 0.3950(4) 0.89752(16) 0.0373(9) Uani 1 1 d . . .
C5 C 0.9024(2) 0.2445(4) 0.90363(16) 0.0403(9) Uani 1 1 d . . .
C6 C 0.9603(2) 0.1760(4) 0.88614(18) 0.0476(10) Uani 1 1 d . . .
H6A H 0.9656 0.0751 0.8909 0.057 Uiso 1 1 calc R . .
C7 C 1.0104(2) 0.2494(4) 0.86219(17) 0.0486(10) Uani 1 1 d . . .
H7A H 1.0502 0.2004 0.8517 0.058 Uiso 1 1 calc R . .
C8 C 1.0014(2) 0.3963(5) 0.85370(18) 0.0509(11) Uani 1 1 d . . .
H8A H 1.0345 0.4470 0.8360 0.061 Uiso 1 1 calc R . .
C9 C 0.9446(2) 0.4711(4) 0.87070(17) 0.0414(9) Uani 1 1 d . . .
C10 C 0.9345(3) 0.6311(4) 0.8578(2) 0.0548(11) Uani 1 1 d . . .
H10A H 0.8850 0.6614 0.8645 0.066 Uiso 1 1 calc R . .
C11 C 1.0017(3) 0.7164(5) 0.9038(2) 0.0705(14) Uani 1 1 d . . .
H11A H 1.0043 0.6937 0.9467 0.106 Uiso 1 1 calc R . .
H11B H 0.9925 0.8191 0.8964 0.106 Uiso 1 1 calc R . .
H11C H 1.0507 0.6902 0.8973 0.106 Uiso 1 1 calc R . .
C12 C 0.9287(3) 0.6668(5) 0.7901(2) 0.0810(16) Uani 1 1 d . . .
H12A H 0.8858 0.6128 0.7616 0.122 Uiso 1 1 calc R . .
H12B H 0.9772 0.6407 0.7827 0.122 Uiso 1 1 calc R . .
H12C H 0.9193 0.7695 0.7828 0.122 Uiso 1 1 calc R . .
C13 C 0.8464(2) 0.1584(4) 0.9274(2) 0.0508(10) Uani 1 1 d . . .
H13A H 0.8251 0.2250 0.9525 0.061 Uiso 1 1 calc R . .
C14 C 0.7792(3) 0.1084(6) 0.8730(2) 0.0914(18) Uani 1 1 d . . .
H14A H 0.7558 0.1906 0.8470 0.137 Uiso 1 1 calc R . .
H14B H 0.7404 0.0626 0.8886 0.137 Uiso 1 1 calc R . .
H14C H 0.7976 0.0395 0.8483 0.137 Uiso 1 1 calc R . .
C15 C 0.8834(3) 0.0323(5) 0.9698(2) 0.0736(14) Uani 1 1 d . . .
H15A H 0.8438 -0.0169 0.9832 0.110 Uiso 1 1 calc R . .
H15B H 0.9242 0.0680 1.0065 0.110 Uiso 1 1 calc R . .
H15C H 0.9058 -0.0346 0.9469 0.110 Uiso 1 1 calc R . .
C16 C 0.7062(2) 0.8097(4) 0.97217(18) 0.0420(9) Uani 1 1 d . . .
C17 C 0.6367(2) 0.8608(4) 0.9305(2) 0.0511(10) Uani 1 1 d . . .
H17A H 0.6225 0.8342 0.8879 0.061 Uiso 1 1 calc R . .
C18 C 0.5882(2) 0.9496(4) 0.9506(3) 0.0607(12) Uani 1 1 d . . .
H18A H 0.5419 0.9846 0.9214 0.073 Uiso 1 1 calc R . .
C19 C 0.6066(3) 0.9876(5) 1.0125(3) 0.0682(14) Uani 1 1 d . . .
H19A H 0.5731 1.0478 1.0260 0.082 Uiso 1 1 calc R . .
C20 C 0.6745(3) 0.9370(5) 1.0547(2) 0.0671(14) Uani 1 1 d . . .
H20A H 0.6874 0.9620 1.0975 0.081 Uiso 1 1 calc R . .
C21 C 0.7243(2) 0.8492(4) 1.0346(2) 0.0520(10) Uani 1 1 d . . .
H21A H 0.7711 0.8161 1.0639 0.062 Uiso 1 1 calc R . .
C22 C 0.7207(2) 0.4182(4) 1.02495(16) 0.0419(9) Uani 1 1 d . . .
C23 C 0.6835(2) 0.3095(4) 0.98006(18) 0.0419(9) Uani 1 1 d . . .
C24 C 0.6428(2) 0.3317(4) 0.91788(18) 0.0420(9) Uani 1 1 d . . .
C25 C 0.5773(2) 0.5025(4) 0.83713(16) 0.0408(9) Uani 1 1 d . . .
C26 C 0.5911(2) 0.5312(4) 0.78021(18) 0.0516(10) Uani 1 1 d . . .
C27 C 0.5265(3) 0.5616(6) 0.7286(2) 0.0720(14) Uani 1 1 d . . .
H27A H 0.5341 0.5826 0.6899 0.086 Uiso 1 1 calc R . .
C28 C 0.4524(3) 0.5621(6) 0.7319(2) 0.0803(16) Uani 1 1 d . . .
H28A H 0.4096 0.5779 0.6954 0.096 Uiso 1 1 calc R . .
C29 C 0.4402(3) 0.5396(6) 0.7886(2) 0.0684(13) Uani 1 1 d . . .
H29A H 0.3891 0.5434 0.7911 0.082 Uiso 1 1 calc R . .
C30 C 0.5026(2) 0.5113(4) 0.84238(18) 0.0464(10) Uani 1 1 d . . .
C31 C 0.4873(2) 0.5005(4) 0.90468(18) 0.0485(10) Uani 1 1 d . . .
H31A H 0.5387 0.4981 0.9382 0.058 Uiso 1 1 calc R . .
C32 C 0.4433(3) 0.6311(5) 0.9164(2) 0.0619(12) Uani 1 1 d . . .
H32A H 0.4720 0.7183 0.9136 0.093 Uiso 1 1 calc R . .
H32B H 0.4379 0.6244 0.9581 0.093 Uiso 1 1 calc R . .
H32C H 0.3918 0.6345 0.8851 0.093 Uiso 1 1 calc R . .
C33 C 0.4446(3) 0.3613(5) 0.9093(2) 0.0614(12) Uani 1 1 d . . .
H33A H 0.4746 0.2792 0.9028 0.092 Uiso 1 1 calc R . .
H33B H 0.3935 0.3612 0.8774 0.092 Uiso 1 1 calc R . .
H33C H 0.4383 0.3547 0.9507 0.092 Uiso 1 1 calc R . .
C34 C 0.6702(3) 0.5286(5) 0.7730(2) 0.0616(12) Uani 1 1 d . . .
H34A H 0.7078 0.5040 0.8146 0.074 Uiso 1 1 calc R . .
C35 C 0.6762(4) 0.4105(7) 0.7273(3) 0.1005(19) Uani 1 1 d . . .
H35A H 0.6616 0.3184 0.7410 0.151 Uiso 1 1 calc R . .
H35B H 0.7295 0.4053 0.7262 0.151 Uiso 1 1 calc R . .
H35C H 0.6411 0.4327 0.6855 0.151 Uiso 1 1 calc R . .
C36 C 0.6943(3) 0.6731(6) 0.7542(3) 0.0934(18) Uani 1 1 d . . .
H36A H 0.6914 0.7456 0.7846 0.140 Uiso 1 1 calc R . .
H36B H 0.6594 0.6995 0.7129 0.140 Uiso 1 1 calc R . .
H36C H 0.7475 0.6672 0.7529 0.140 Uiso 1 1 calc R . .
C37 C 0.7655(2) 0.3857(5) 1.08972(18) 0.0494(10) Uani 1 1 d . . .
C38 C 0.8007(2) 0.2536(5) 1.1078(2) 0.0623(12) Uani 1 1 d . . .
H38A H 0.7967 0.1822 1.0770 0.075 Uiso 1 1 calc R . .
C39 C 0.8417(3) 0.2232(7) 1.1696(3) 0.0867(18) Uani 1 1 d . . .
H39A H 0.8652 0.1323 1.1810 0.104 Uiso 1 1 calc R . .
C40 C 0.8476(3) 0.3287(10) 1.2147(3) 0.099(2) Uani 1 1 d . . .
H40A H 0.8750 0.3089 1.2572 0.119 Uiso 1 1 calc R . .
C41 C 0.8141(3) 0.4610(8) 1.1981(2) 0.0880(18) Uani 1 1 d . . .
H41A H 0.8188 0.5329 1.2287 0.106 Uiso 1 1 calc R . .
C42 C 0.7734(3) 0.4877(6) 1.13602(19) 0.0648(13) Uani 1 1 d . . .
H42A H 0.7502 0.5789 1.1248 0.078 Uiso 1 1 calc R . .
H2 H 0.8501(16) 0.700(3) 1.0234(14) 0.016(8) Uiso 1 1 d . . .
H24 H 0.6269(18) 0.250(4) 0.8938(15) 0.033(9) Uiso 1 1 d . . .
H23 H 0.696(2) 0.215(4) 0.9929(16) 0.045(10) Uiso 1 1 d . . .
H3 H 0.929(2) 0.540(4) 1.0017(19) 0.061(12) Uiso 1 1 d . . .
H1 H 0.7434(19) 0.710(3) 0.9076(17) 0.035(10) Uiso 1 1 d . . .
H22 H 0.694(2) 0.510(4) 1.0186(18) 0.056(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
Ti N2 1.943(3) . ?
Ti N1 1.955(3) . ?
Ti C1 2.120(4) . ?
Ti C22 2.145(4) . ?
Ti C24 2.317(4) . ?
Ti C23 2.319(4) . ?
Ti C2 2.322(4) . ?
Ti C3 2.321(4) . ?
N1 C3 1.397(5) . ?
N1 C4 1.439(4) . ?
N2 C24 1.392(4) . ?
N2 C25 1.432(4) . ?
C1 C2 1.421(5) . ?
C1 C16 1.484(5) . ?
C2 C3 1.375(5) . ?
C4 C9 1.404(5) . ?
C4 C5 1.414(5) . ?
C5 C6 1.393(5) . ?
C5 C13 1.523(5) . ?
C6 C7 1.380(5) . ?
C7 C8 1.388(6) . ?
C8 C9 1.398(5) . ?
C9 C10 1.524(5) . ?
C10 C12 1.538(6) . ?
C10 C11 1.551(6) . ?
C13 C14 1.508(6) . ?
C13 C15 1.535(6) . ?
C16 C21 1.394(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.388(6) . ?
C18 C19 1.378(7) . ?
C19 C20 1.383(7) . ?
C20 C21 1.401(6) . ?
C22 C23 1.445(5) . ?
C22 C37 1.465(5) . ?
C23 C24 1.382(5) . ?
C25 C30 1.404(5) . ?
C25 C26 1.413(5) . ?
C26 C27 1.399(6) . ?
C26 C34 1.499(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.386(6) . ?
C29 C30 1.401(6) . ?
C30 C31 1.524(5) . ?
C31 C32 1.529(6) . ?
C31 C33 1.536(6) . ?
C34 C36 1.522(6) . ?
C34 C35 1.539(7) . ?
C37 C42 1.390(6) . ?
C37 C38 1.392(6) . ?
C38 C39 1.389(6) . ?
C39 C40 1.398(9) . ?
C40 C41 1.377(8) . ?
C41 C42 1.386(7) . ?
