#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/19/4061985.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_4061985
loop_
_publ_author_name
'González-Maupoey, M.'
'Cuenca, T.'
'Frutos, L. M.'
'Castano, O.'
'Herdtweck, E.'
_publ_section_title
;
Mono-cyclopentadienyl and ansa-monocyclopentadienyl-alkoxo complexes
 of titanium containing the 2,2'-CH2-bis(4-methyl-6-tert-butyl-phenoxo)
 ligand (MBMP). Synthesis, characterization and polymerization catalyst
 behavior. Molecular structure of Ti(h5-C5H5)(h2-MBMP)Cl,
 Ti(h5-C5Me5)(h2-MBMP)Cl and Ti(h5-C5H4SiMe2-h1-MBMP)Cl2.
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C28 H35 Cl O2 Ti'
_chemical_formula_sum            'C28 H35 Cl O2 Ti'
_chemical_formula_weight         486.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.7476(5)
_cell_angle_beta                 91.8804(6)
_cell_angle_gamma                106.0438(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5862(1)
_cell_length_b                   10.5852(1)
_cell_length_c                   14.0202(2)
_cell_measurement_temperature    153(1)
_cell_volume                     1291.48(3)
_diffrn_ambient_temperature      153(1)
_exptl_crystal_density_diffrn    1.252
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061985
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ti Ti Uani 0.74809(3) 0.54327(3) 0.27538(2) 1.000 0.0253(1) . .
Cl Cl Uani 0.55496(5) 0.63249(5) 0.28622(4) 1.000 0.0399(2) . .
O1 O Uani 0.86565(13) 0.64681(13) 0.39037(9) 1.000 0.0277(4) . .
O2 O Uani 0.85121(13) 0.61323(13) 0.18876(9) 1.000 0.0286(4) . .
C1 C Uani 0.99703(19) 0.72300(17) 0.44852(13) 1.000 0.0246(5) . .
C2 C Uani 1.12532(19) 0.72103(17) 0.40422(13) 1.000 0.0242(5) . .
C3 C Uani 1.2592(2) 0.80081(18) 0.46294(14) 1.000 0.0277(5) . .
C4 C Uani 1.2669(2) 0.88461(18) 0.56179(14) 1.000 0.0299(6) . .
C5 C Uani 1.1369(2) 0.88361(19) 0.60317(14) 1.000 0.0302(6) . .
C6 C Uani 0.9997(2) 0.80181(18) 0.55061(13) 1.000 0.0261(5) . .
C7 C Uani 0.8599(2) 0.7969(2) 0.60146(14) 1.000 0.0328(6) . .
C8 C Uani 0.8938(3) 0.8868(3) 0.71321(16) 1.000 0.0455(8) . .
C9 C Uani 0.7829(3) 0.6461(3) 0.5965(2) 1.000 0.0441(8) . .
C10 C Uani 0.7576(3) 0.8520(3) 0.5500(2) 1.000 0.0512(9) . .
C11 C Uani 1.4110(3) 0.9753(2) 0.62433(18) 1.000 0.0403(7) . .
C12 C Uani 1.1234(2) 0.63426(18) 0.29514(13) 1.000 0.0246(5) . .
C13 C Uani 0.97708(18) 0.68604(17) 0.16283(13) 1.000 0.0239(5) . .
C14 C Uani 1.11147(18) 0.70407(17) 0.21638(12) 1.000 0.0237(5) . .
C15 C Uani 1.2386(2) 0.78463(18) 0.19296(13) 1.000 0.0264(5) . .
C16 C Uani 1.2353(2) 0.84571(18) 0.11897(13) 1.000 0.0276(5) . .
C17 C Uani 1.1005(2) 0.82035(19) 0.06475(14) 1.000 0.0285(5) . .
C18 C Uani 0.9690(2) 0.74039(18) 0.08343(13) 1.000 0.0272(5) . .
C19 C Uani 0.8220(2) 0.7163(2) 0.02215(14) 1.000 0.0349(6) . .
C20 C Uani 0.8452(3) 0.7730(3) -0.0667(2) 1.000 0.0526(9) . .
C21 C Uani 0.7395(3) 0.5607(3) -0.0221(2) 1.000 0.0492(8) . .
C22 C Uani 0.7296(3) 0.7937(3) 0.0900(2) 1.000 0.0492(9) . .
C23 C Uani 1.3733(2) 0.9387(2) 0.09792(18) 1.000 0.0376(7) . .
C24 C Uani 0.7831(3) 0.3413(3) 0.2915(4) 1.000 0.0788(15) . .
C25 C Uani 0.6438(3) 0.3425(2) 0.3222(2) 1.000 0.0547(9) . .
C26 C Uani 0.5561(2) 0.3267(2) 0.23695(19) 1.000 0.0459(7) . .
C27 C Uani 0.6373(3) 0.3173(2) 0.1563(2) 1.000 0.0582(9) . .
C28 C Uani 0.7764(4) 0.3268(2) 0.1901(3) 1.000 0.0747(12) . .
H31 H Uiso 1.345(2) 0.7984(18) 0.4339(13) 1.000 0.019(4) . .
H51 H Uiso 1.145(2) 0.942(2) 0.6721(17) 1.000 0.037(5) . .
H81 H Uiso 0.802(3) 0.876(2) 0.7387(17) 1.000 0.048(6) . .
H82 H Uiso 0.959(3) 0.859(2) 0.7548(18) 1.000 0.053(7) . .
H83 H Uiso 0.939(3) 0.984(3) 0.7205(18) 1.000 0.053(7) . .
H91 H Uiso 0.699(3) 0.639(3) 0.6244(19) 1.000 0.054(7) . .
H92 H Uiso 0.756(3) 0.584(3) 0.530(2) 1.000 0.048(6) . .
H93 H Uiso 0.847(3) 0.614(3) 0.634(2) 1.000 0.076(9) . .
H101 H Uiso 0.672(3) 0.853(3) 0.5852(19) 1.000 0.060(7) . .
H102 H Uiso 0.809(3) 0.946(3) 0.553(2) 1.000 0.069(9) . .
H103 H Uiso 0.725(3) 0.797(3) 0.479(2) 1.000 0.061(7) . .
H111 H Uiso 1.410(3) 1.072(3) 0.647(2) 1.000 0.077(9) . .
H112 H Uiso 1.430(3) 0.950(3) 0.679(2) 1.000 0.071(9) . .
H113 H Uiso 1.491(3) 0.968(3) 0.587(2) 1.000 0.069(8) . .
H121 H Uiso 1.211(2) 0.6107(18) 0.2894(13) 1.000 0.019(4) . .
H122 H Uiso 1.048(2) 0.546(2) 0.2782(14) 1.000 0.026(5) . .
H151 H Uiso 1.327(2) 0.795(2) 0.2253(15) 1.000 0.030(5) . .
H171 H Uiso 1.098(2) 0.8593(19) 0.0150(14) 1.000 0.024(5) . .
H201 H Uiso 0.755(3) 0.754(3) -0.0999(19) 1.000 0.055(7) . .
H202 H Uiso 0.899(3) 0.873(3) -0.044(2) 1.000 0.074(9) . .
H203 H Uiso 0.898(3) 0.724(3) -0.114(2) 1.000 0.070(9) . .
H211 H Uiso 0.654(3) 0.546(3) -0.062(2) 1.000 0.062(7) . .
H212 H Uiso 0.800(3) 0.513(3) -0.058(2) 1.000 0.078(10) . .
H213 H Uiso 0.708(3) 0.518(3) 0.028(2) 1.000 0.059(7) . .
H221 H Uiso 0.637(3) 0.779(3) 0.054(2) 1.000 0.067(8) . .
H222 H Uiso 0.707(3) 0.763(3) 0.149(2) 1.000 0.059(7) . .
H223 H Uiso 0.776(3) 0.897(3) 0.113(2) 1.000 0.064(8) . .
H231 H Uiso 1.366(3) 0.939(3) 0.033(2) 1.000 0.067(8) . .
H232 H Uiso 1.391(3) 1.031(3) 0.141(2) 1.000 0.066(8) . .
H233 H Uiso 1.459(4) 0.912(3) 0.109(2) 1.000 0.085(10) . .
H241 H Uiso 0.836(4) 0.355(3) 0.335(2) 1.000 0.079(11) . .
H251 H Uiso 0.613(3) 0.359(3) 0.383(2) 1.000 0.055(8) . .
H261 H Uiso 0.455(3) 0.327(2) 0.2317(18) 1.000 0.053(7) . .
H271 H Uiso 0.601(4) 0.310(4) 0.085(3) 1.000 0.103(12) . .
H281 H Uiso 0.864(4) 0.326(4) 0.157(3) 1.000 0.103(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti Cl 2.2891(6) . . yes
Ti O1 1.7864(13) . . yes
Ti O2 1.7952(13) . . yes
Ti C24 2.328(4) . . yes
Ti C25 2.380(2) . . yes
Ti C26 2.405(2) . . yes
Ti C27 2.384(2) . . yes
Ti C28 2.334(3) . . yes
O1 C1 1.368(2) . . yes
O2 C13 1.367(2) . . yes
C1 C2 1.398(3) . . no
C1 C6 1.415(2) . . no
C2 C3 1.395(3) . . no
C2 C12 1.522(2) . . no
C3 C4 1.386(3) . . no
C4 C5 1.391(3) . . no
C4 C11 1.508(3) . . no
C5 C6 1.393(3) . . no
C6 C7 1.534(3) . . no
C7 C8 1.534(3) . . no
C7 C9 1.541(4) . . no
C7 C10 1.533(4) . . no
C12 C14 1.521(3) . . no
C13 C14 1.405(2) . . no
C13 C18 1.409(3) . . no
C14 C15 1.394(3) . . no
C15 C16 1.383(3) . . no
C16 C17 1.393(3) . . no
C16 C23 1.513(3) . . no
C17 C18 1.393(3) . . no
C18 C19 1.542(3) . . no
C19 C20 1.537(3) . . no
C19 C21 1.532(4) . . no
C19 C22 1.530(4) . . no
C24 C25 1.419(4) . . no
C24 C28 1.380(7) . . no
C25 C26 1.378(4) . . no
C26 C27 1.388(4) . . no
C27 C28 1.367(5) . . no
C3 H31 0.93(2) . . no
C5 H51 0.96(2) . . no
C8 H81 0.95(3) . . no
C8 H82 1.00(3) . . no
C8 H83 0.97(3) . . no
C9 H91 0.90(3) . . no
C9 H92 0.94(3) . . no
C9 H93 0.99(3) . . no
C10 H101 0.97(3) . . no
C10 H102 0.97(3) . . no
C10 H103 0.98(3) . . no
C11 H111 0.98(3) . . no
C11 H112 0.91(3) . . no
C11 H113 0.95(3) . . no
C12 H121 0.94(2) . . no
C12 H122 0.97(2) . . no
C15 H151 0.91(2) . . no
C17 H171 0.91(2) . . no
C20 H201 0.91(3) . . no
C20 H202 0.98(3) . . no
C20 H203 0.96(3) . . no
C21 H211 0.92(3) . . no
C21 H212 0.93(3) . . no
C21 H213 0.96(3) . . no
C22 H221 0.96(3) . . no
C22 H222 0.99(3) . . no
C22 H223 1.00(3) . . no
C23 H231 0.91(3) . . no
C23 H232 0.94(3) . . no
C23 H233 0.96(4) . . no
C24 H241 0.73(3) . . no
C25 H251 0.89(3) . . no
C26 H261 0.97(3) . . no
C27 H271 1.02(4) . . no
C28 H281 0.97(4) . . no
