#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002711.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_7002711
loop_
_publ_author_name
'Ye, Wei-Ping'
'Mu, Hong-Liang'
'Shi, Xin-Cui'
'Cheng, Yan-Xiang'
'Li, Yue-Sheng'
_publ_section_title
;
 Synthesis and characterization of the titanium complexes bearing two
 regioisomeric trifluoromethyl-containing enaminoketonato ligands and
 their behavior in ethylene polymerization
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9452
_journal_page_last               9465
_journal_paper_doi               10.1039/b906854f
_journal_year                    2009
_chemical_formula_sum            'C26 H26 Cl2 F6 N2 O2 Ti'
_chemical_formula_weight         631.29
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9733(8)
_cell_length_b                   9.2121(4)
_cell_length_c                   17.4099(8)
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.29
_cell_volume                     2857.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15494
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+1.6476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4313
_reflns_number_total             5665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906854f.txt
_cod_data_source_block           6c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002711
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
C1 C 0.09516(14) 0.4517(3) 0.39048(15) 0.0352(6) Uani 1 1 d . . .
H1 H 0.0529 0.4345 0.3480 0.042 Uiso 1 1 calc R . .
C2 C 0.09853(17) 0.3206(3) 0.44487(17) 0.0517(8) Uani 1 1 d . . .
H2A H 0.1130 0.2341 0.4176 0.078 Uiso 1 1 calc R . .
H2B H 0.0491 0.3051 0.4614 0.078 Uiso 1 1 calc R . .
H2C H 0.1356 0.3387 0.4904 0.078 Uiso 1 1 calc R . .
C3 C 0.07768(18) 0.5915(3) 0.4314(2) 0.0586(9) Uani 1 1 d . . .
H3A H 0.1123 0.6016 0.4796 0.088 Uiso 1 1 calc R . .
H3B H 0.0259 0.5881 0.4434 0.088 Uiso 1 1 calc R . .
H3C H 0.0836 0.6746 0.3976 0.088 Uiso 1 1 calc R . .
C14 C 0.3892(2) 0.1785(4) 0.07874(18) 0.0631(9) Uani 1 1 d . . .
H14 H 0.4304 0.1936 0.1225 0.076 Uiso 1 1 calc R . .
C15 C 0.4183(2) 0.2271(6) 0.0072(2) 0.0951(15) Uani 1 1 d . . .
H15A H 0.3801 0.2106 -0.0376 0.143 Uiso 1 1 calc R . .
H15B H 0.4637 0.1720 0.0007 0.143 Uiso 1 1 calc R . .
H15C H 0.4304 0.3308 0.0113 0.143 Uiso 1 1 calc R . .
C16 C 0.3670(3) 0.0186(4) 0.0803(3) 0.0980(15) Uani 1 1 d . . .
H16A H 0.3237 0.0008 0.0409 0.147 Uiso 1 1 calc R . .
H16B H 0.3538 -0.0059 0.1316 0.147 Uiso 1 1 calc R . .
H16C H 0.4092 -0.0418 0.0694 0.147 Uiso 1 1 calc R . .
C26 C 0.06060(14) 0.4568(3) 0.15380(16) 0.0407(6) Uani 1 1 d . . .
H26 H 0.0519 0.3624 0.1324 0.049 Uiso 1 1 calc R . .
C21 C 0.13157(13) 0.5179(3) 0.15994(14) 0.0311(5) Uani 1 1 d . . .
C22 C 0.14436(15) 0.6555(3) 0.19015(15) 0.0363(6) Uani 1 1 d . . .
H22 H 0.1929 0.6977 0.1936 0.044 Uiso 1 1 calc R . .
C23 C 0.08552(17) 0.7315(3) 0.21545(18) 0.0493(7) Uani 1 1 d . . .
H23 H 0.0938 0.8266 0.2359 0.059 Uiso 1 1 calc R . .
C25 C 0.00253(15) 0.5340(3) 0.17904(17) 0.0491(8) Uani 1 1 d . . .
H25 H -0.0464 0.4933 0.1743 0.059 Uiso 1 1 calc R . .
C24 C 0.01549(17) 0.6705(3) 0.21111(18) 0.0522(8) Uani 1 1 d . . .
H24 H -0.0241 0.7220 0.2301 0.063 Uiso 1 1 calc R . .
C8 C 0.37094(13) 0.4995(3) 0.24394(15) 0.0332(6) Uani 1 1 d . . .
C13 C 0.36980(15) 0.5954(3) 0.18273(16) 0.0418(6) Uani 1 1 d . . .
H13 H 0.3260 0.6508 0.1662 0.050 Uiso 1 1 calc R . .
C9 C 0.43434(14) 0.4173(3) 0.26724(17) 0.0438(7) Uani 1 1 d . . .
H9 H 0.4348 0.3495 0.3084 0.053 Uiso 1 1 calc R . .
C11 C 0.49649(17) 0.5297(4) 0.1692(2) 0.0581(9) Uani 1 1 d . . .
H11 H 0.5396 0.5401 0.1436 0.070 Uiso 1 1 calc R . .
C12 C 0.43305(17) 0.6100(3) 0.14570(19) 0.0541(8) Uani 1 1 d . . .
H12 H 0.4326 0.6760 0.1037 0.065 Uiso 1 1 calc R . .
C10 C 0.49718(16) 0.4349(4) 0.2298(2) 0.0563(8) Uani 1 1 d . . .
H10 H 0.5413 0.3803 0.2464 0.068 Uiso 1 1 calc R . .
C4 C 0.16624(13) 0.4572(2) 0.35361(13) 0.0294(5) Uani 1 1 d . . .
C5 C 0.22409(14) 0.5511(3) 0.37460(15) 0.0356(6) Uani 1 1 d . . .
H5 H 0.2205 0.6143 0.4170 0.043 Uiso 1 1 calc R . .
C6 C 0.28908(13) 0.5601(3) 0.33712(14) 0.0329(5) Uani 1 1 d . . .
C20 C 0.18194(17) 0.5491(3) 0.01385(15) 0.0445(7) Uani 1 1 d . . .
C7 C 0.34284(16) 0.6840(3) 0.36585(18) 0.0470(7) Uani 1 1 d . . .
C19 C 0.21683(14) 0.4384(3) 0.07329(14) 0.0348(6) Uani 1 1 d . . .
C18 C 0.27728(16) 0.3558(3) 0.05015(16) 0.0450(7) Uani 1 1 d . . .
H18 H 0.2875 0.3648 -0.0018 0.054 Uiso 1 1 calc R . .
C17 C 0.32111(16) 0.2648(3) 0.09847(16) 0.0436(7) Uani 1 1 d . . .
Cl2 Cl 0.30047(4) 0.14818(8) 0.33264(4) 0.04493(18) Uani 1 1 d . . .
Cl1 Cl 0.15535(4) 0.11077(7) 0.18282(4) 0.04450(18) Uani 1 1 d . . .
F1 F 0.20377(11) 0.68368(17) 0.03633(10) 0.0599(5) Uani 1 1 d . . .
F2 F 0.10717(10) 0.5481(2) 0.00390(9) 0.0608(5) Uani 1 1 d . . .
F3 F 0.20241(11) 0.5296(2) -0.05605(9) 0.0642(5) Uani 1 1 d . . .
F4 F 0.41321(10) 0.6417(2) 0.38174(12) 0.0756(6) Uani 1 1 d . . .
F5 F 0.32523(10) 0.7458(2) 0.43007(11) 0.0681(6) Uani 1 1 d . . .
F6 F 0.34058(12) 0.78814(19) 0.31255(12) 0.0729(6) Uani 1 1 d . . .
N1 N 0.30404(10) 0.4757(2) 0.28052(11) 0.0294(4) Uani 1 1 d . . .
N2 N 0.19331(10) 0.4298(2) 0.14107(11) 0.0286(4) Uani 1 1 d . . .
O1 O 0.16993(9) 0.36129(16) 0.29928(9) 0.0289(4) Uani 1 1 d . . .
O2 O 0.30861(9) 0.24677(17) 0.16917(10) 0.0348(4) Uani 1 1 d . . .
Ti1 Ti 0.23753(2) 0.28274(4) 0.23614(2) 0.02698(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 C3 114.2(2) . . ?
C4 C1 C2 108.9(2) . . ?
C3 C1 C2 111.8(2) . . ?
C4 C1 H1 107.2 . . ?
C3 C1 H1 107.2 . . ?
C2 C1 H1 107.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 C14 C16 115.4(3) . . ?
C15 C14 C17 114.3(3) . . ?
C16 C14 C17 106.1(3) . . ?
C15 C14 H14 106.8 . . ?
C16 C14 H14 106.8 . . ?
C17 C14 H14 106.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C22 C21 C26 120.5(2) . . ?
C22 C21 N2 120.5(2) . . ?
C26 C21 N2 118.7(2) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 N1 120.5(2) . . ?
C9 C8 N1 119.1(2) . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O1 C4 C5 120.9(2) . . ?
O1 C4 C1 114.5(2) . . ?
C5 C4 C1 124.5(2) . . ?
C4 C5 C6 124.1(2) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
N1 C6 C5 125.2(2) . . ?
N1 C6 C7 120.2(2) . . ?
C5 C6 C7 114.6(2) . . ?
F3 C20 F2 106.1(2) . . ?
F3 C20 F1 106.6(2) . . ?
F2 C20 F1 107.2(2) . . ?
F3 C20 C19 113.0(2) . . ?
F2 C20 C19 113.6(2) . . ?
F1 C20 C19 109.9(2) . . ?
F4 C7 F5 106.2(2) . . ?
F4 C7 F6 107.4(2) . . ?
F5 C7 F6 106.8(2) . . ?
F4 C7 C6 113.1(2) . . ?
F5 C7 C6 112.5(2) . . ?
F6 C7 C6 110.4(2) . . ?
N2 C19 C18 124.9(2) . . ?
N2 C19 C20 119.9(2) . . ?
C18 C19 C20 115.1(2) . . ?
C17 C18 C19 123.6(2) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
O2 C17 C18 120.6(2) . . ?
O2 C17 C14 113.0(2) . . ?
C18 C17 C14 126.4(2) . . ?
C6 N1 C8 120.3(2) . . ?
C6 N1 Ti1 125.52(16) . . ?
C8 N1 Ti1 114.04(14) . . ?
C19 N2 C21 121.4(2) . . ?
C19 N2 Ti1 125.97(16) . . ?
C21 N2 Ti1 112.66(14) . . ?
C4 O1 Ti1 141.42(15) . . ?
C17 O2 Ti1 142.31(17) . . ?
O2 Ti1 O1 167.66(7) . . ?
O2 Ti1 N2 81.31(7) . . ?
O1 Ti1 N2 90.33(7) . . ?
O2 Ti1 N1 88.74(7) . . ?
O1 Ti1 N1 81.31(7) . . ?
N2 Ti1 N1 83.86(7) . . ?
O2 Ti1 Cl2 92.88(6) . . ?
O1 Ti1 Cl2 94.27(5) . . ?
N2 Ti1 Cl2 171.07(6) . . ?
N1 Ti1 Cl2 89.27(5) . . ?
O2 Ti1 Cl1 94.72(6) . . ?
O1 Ti1 Cl1 94.09(5) . . ?
N2 Ti1 Cl1 88.39(5) . . ?
N1 Ti1 Cl1 170.94(6) . . ?
Cl2 Ti1 Cl1 98.90(3) . . ?
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 C4 1.505(3) . ?
C1 C3 1.524(4) . ?
C1 C2 1.531(4) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 C15 1.482(5) . ?
C14 C16 1.528(6) . ?
C14 C17 1.536(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 C25 1.382(4) . ?
C26 C21 1.386(3) . ?
C26 H26 0.9500 . ?
C21 C22 1.379(3) . ?
C21 N2 1.447(3) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C25 C24 1.383(4) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C8 C13 1.382(4) . ?
C8 C9 1.384(4) . ?
C8 N1 1.450(3) . ?
C13 C12 1.386(4) . ?
C13 H13 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C11 C10 1.368(5) . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C4 O1 1.302(3) . ?
C4 C5 1.364(3) . ?
C5 C6 1.414(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.310(3) . ?
C6 C7 1.536(4) . ?
C20 F3 1.330(3) . ?
C20 F2 1.332(3) . ?
C20 F1 1.343(3) . ?
C20 C19 1.527(4) . ?
C7 F4 1.317(3) . ?
C7 F5 1.330(3) . ?
C7 F6 1.331(4) . ?
C19 N2 1.308(3) . ?
C19 C18 1.428(4) . ?
C18 C17 1.362(4) . ?
C18 H18 0.9500 . ?
C17 O2 1.291(3) . ?
Cl2 Ti1 2.2660(8) . ?
Cl1 Ti1 2.2780(8) . ?
N1 Ti1 2.223(2) . ?
N2 Ti1 2.204(2) . ?
O1 Ti1 1.8874(15) . ?
O2 Ti1 1.8699(16) . ?
