#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061336.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_4061336
loop_
_publ_author_name
'Zhang, Yuetao'
'Mu, Ying'
'Lv, Chunsheng'
'Li, Guanghua'
'Xu, Jiansheng'
'Zhang, Yanrong'
'Zhu, Dongsheng'
'Feng, Shouhua'
_publ_section_title
;
 Constrained Geometry Tetramethylcyclopentadienyl-phenoxytitanium
 Dichlorides: Template Synthesis, Structures and Catalytic
 Properties for Ethylene Polymerization
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0306022
_journal_year                    2004
_chemical_formula_moiety         'C21 H20 Cl2 O Ti'
_chemical_formula_sum            'C21 H20 Cl2 O Ti'
_chemical_formula_weight         407.17
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.691(2)
_cell_length_b                   11.4221(13)
_cell_length_c                   8.9263(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2007.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.347
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4061336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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_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
Ti1 Ti 0.82532(3) 0.35143(4) 0.53717(7) 0.04256(16) Uani 1 1 d . . .
Cl1 Cl 0.76738(5) 0.19056(8) 0.60732(13) 0.0662(3) Uani 1 1 d . . .
Cl2 Cl 0.77121(5) 0.41586(9) 0.32981(10) 0.0651(3) Uani 1 1 d . . .
O1 O 0.90724(10) 0.29807(18) 0.4661(2) 0.0461(5) Uani 1 1 d . . .
C1 C 0.90438(16) 0.4597(3) 0.6653(3) 0.0424(7) Uani 1 1 d . . .
C2 C 0.86818(16) 0.3938(3) 0.7732(4) 0.0486(8) Uani 1 1 d . . .
C3 C 0.80072(18) 0.4348(3) 0.7748(4) 0.0521(8) Uani 1 1 d . . .
C4 C 0.79403(17) 0.5250(3) 0.6685(4) 0.0524(8) Uani 1 1 d . . .
C5 C 0.85918(16) 0.5424(3) 0.6004(4) 0.0469(7) Uani 1 1 d . . .
C6 C 0.97247(15) 0.4277(2) 0.6065(4) 0.0420(7) Uani 1 1 d . . .
C7 C 0.97141(15) 0.3385(3) 0.4992(3) 0.0412(8) Uani 1 1 d . . .
C8 C 1.02975(15) 0.2943(3) 0.4326(3) 0.0432(7) Uani 1 1 d . . .
C9 C 1.09096(16) 0.3469(3) 0.4780(4) 0.0494(8) Uani 1 1 d . . .
H9 H 1.1314 0.3209 0.4358 0.080 Uiso 1 1 calc . . .
C10 C 1.09311(17) 0.4355(3) 0.5828(4) 0.0562(9) Uani 1 1 d . . .
H10 H 1.1347 0.4678 0.6101 0.080 Uiso 1 1 calc . . .
C11 C 1.03379(17) 0.4768(3) 0.6477(4) 0.0536(9) Uani 1 1 d . . .
H11 H 1.0353 0.5368 0.7181 0.080 Uiso 1 1 calc . . .
C12 C 1.03055(15) 0.1980(3) 0.3212(4) 0.0452(8) Uani 1 1 d . . .
C13 C 0.97857(19) 0.1774(3) 0.2195(4) 0.0576(9) Uani 1 1 d . . .
H13 H 0.9402 0.2249 0.2217 0.080 Uiso 1 1 calc . . .
C14 C 0.9821(2) 0.0895(4) 0.1163(5) 0.0773(11) Uani 1 1 d . . .
H14 H 0.9465 0.0778 0.0495 0.080 Uiso 1 1 calc . . .
C15 C 1.0388(2) 0.0173(4) 0.1109(6) 0.0842(13) Uani 1 1 d . . .
H15 H 1.0413 -0.0430 0.0412 0.080 Uiso 1 1 calc . . .
C16 C 1.0906(2) 0.0359(4) 0.2085(5) 0.0739(12) Uani 1 1 d . . .
H16 H 1.1292 -0.0107 0.2035 0.080 Uiso 1 1 calc . . .
C17 C 1.08653(17) 0.1224(3) 0.3139(5) 0.0594(9) Uani 1 1 d . . .
H17 H 1.1217 0.1313 0.3824 0.080 Uiso 1 1 calc . . .
C18 C 0.8969(2) 0.2956(3) 0.8662(4) 0.0641(10) Uani 1 1 d . . .
H18A H 0.9440 0.2851 0.8423 0.080 Uiso 1 1 calc . . .
H18B H 0.8726 0.2246 0.8449 0.080 Uiso 1 1 calc . . .
H18C H 0.8923 0.3143 0.9705 0.080 Uiso 1 1 calc . . .
C19 C 0.7449(2) 0.3949(4) 0.8792(5) 0.0770(13) Uani 1 1 d . . .
H19A H 0.7039 0.4366 0.8565 0.080 Uiso 1 1 calc . . .
H19B H 0.7580 0.4104 0.9809 0.080 Uiso 1 1 calc . . .
H19C H 0.7375 0.3125 0.8664 0.080 Uiso 1 1 calc . . .
C20 C 0.7322(2) 0.5963(4) 0.6362(5) 0.0732(11) Uani 1 1 d . . .
H20A H 0.6948 0.5677 0.6949 0.080 Uiso 1 1 calc . . .
H20B H 0.7211 0.5904 0.5317 0.080 Uiso 1 1 calc . . .
H20C H 0.7407 0.6767 0.6612 0.080 Uiso 1 1 calc . . .
C21 C 0.8771(2) 0.6338(3) 0.4872(4) 0.0634(10) Uani 1 1 d . . .
H21A H 0.9241 0.6260 0.4602 0.080 Uiso 1 1 calc . . .
H21B H 0.8695 0.7101 0.5291 0.080 Uiso 1 1 calc . . .
H21C H 0.8494 0.6239 0.3997 0.080 Uiso 1 1 calc . . .
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
Ti1 O1 1.837(2) . ?
Ti1 Cl1 2.2518(10) . ?
Ti1 Cl2 2.2590(11) . ?
Ti1 C1 2.294(3) . ?
Ti1 C2 2.321(3) . ?
Ti1 C5 2.350(3) . ?
Ti1 C3 2.375(3) . ?
Ti1 C4 2.384(3) . ?
O1 C7 1.377(3) . ?
C1 C2 1.415(4) . ?
C1 C5 1.421(4) . ?
C1 C6 1.485(4) . ?
C2 C3 1.408(5) . ?
C2 C18 1.506(5) . ?
C3 C4 1.407(5) . ?
C3 C19 1.511(5) . ?
C4 C5 1.433(5) . ?
C4 C20 1.493(5) . ?
C5 C21 1.495(5) . ?
C6 C11 1.381(4) . ?
C6 C7 1.399(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.406(4) . ?
C8 C12 1.484(5) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.388(5) . ?
C12 C17 1.402(5) . ?
C13 C14 1.365(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
