#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002710.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_7002710
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            'C28 H30 Cl2 F6 N2 O2 Ti'
_chemical_formula_weight         659.31
_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                 100.7780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1707(5)
_cell_length_b                   19.7949(16)
_cell_length_c                   12.4053(10)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.65
_cell_volume                     1488.6(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      187(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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8165
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0496
_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)+(0.1000P)²+0.2346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                2197
_reflns_number_total             2954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906854f.txt
_cod_data_source_block           3e-II
_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               7002710
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
Ti1 Ti 0.5000 0.5000 0.5000 0.0301(2) Uani 1 2 d S . .
Cl1 Cl 0.22946(13) 0.55204(4) 0.57307(7) 0.0440(3) Uani 1 1 d . . .
F1 F 0.6123(6) 0.28492(16) 0.5586(3) 0.1367(16) Uani 1 1 d . . .
F2 F 0.3266(9) 0.29075(14) 0.6162(3) 0.1482(18) Uani 1 1 d . . .
F3 F 0.3372(6) 0.24357(11) 0.4646(2) 0.0973(10) Uani 1 1 d . . .
N1 N 0.2825(4) 0.48411(12) 0.34176(19) 0.0308(5) Uani 1 1 d . . .
O1 O 0.3974(3) 0.41403(9) 0.53712(16) 0.0366(5) Uani 1 1 d . . .
C1 C 0.3537(5) 0.36260(14) 0.4714(3) 0.0371(7) Uani 1 1 d . . .
C2 C 0.3980(8) 0.29536(17) 0.5275(3) 0.0570(10) Uani 1 1 d . . .
C3 C 0.2750(5) 0.36543(15) 0.3627(3) 0.0398(7) Uani 1 1 d . . .
H3 H 0.2581 0.3237 0.3241 0.048 Uiso 1 1 calc R . .
C4 C 0.2138(5) 0.42609(15) 0.2990(2) 0.0342(7) Uani 1 1 d . . .
C5 C 0.0821(5) 0.41257(16) 0.1825(2) 0.0408(7) Uani 1 1 d . . .
C6 C 0.2538(7) 0.4000(2) 0.1090(3) 0.0604(10) Uani 1 1 d . . .
H6A H 0.3442 0.4405 0.1077 0.091 Uiso 1 1 calc R . .
H6B H 0.1777 0.3894 0.0343 0.091 Uiso 1 1 calc R . .
H6C H 0.3485 0.3620 0.1383 0.091 Uiso 1 1 calc R . .
C7 C -0.0776(6) 0.46896(19) 0.1321(3) 0.0539(9) Uani 1 1 d . . .
H7A H -0.1798 0.4792 0.1815 0.081 Uiso 1 1 calc R . .
H7B H -0.1612 0.4539 0.0611 0.081 Uiso 1 1 calc R . .
H7C H 0.0068 0.5096 0.1216 0.081 Uiso 1 1 calc R . .
C8 C -0.0632(7) 0.3494(2) 0.1815(3) 0.0657(12) Uani 1 1 d . . .
H8A H 0.0303 0.3090 0.1908 0.099 Uiso 1 1 calc R . .
H8B H -0.1668 0.3467 0.1113 0.099 Uiso 1 1 calc R . .
H8C H -0.1457 0.3521 0.2416 0.099 Uiso 1 1 calc R . .
C9 C 0.2402(5) 0.54671(14) 0.2818(2) 0.0335(7) Uani 1 1 d . . .
C10 C 0.0672(5) 0.58824(16) 0.2952(3) 0.0422(8) Uani 1 1 d . . .
H10 H -0.0267 0.5763 0.3447 0.051 Uiso 1 1 calc R . .
C11 C 0.0329(7) 0.64737(17) 0.2357(3) 0.0542(10) Uani 1 1 d . . .
H11 H -0.0884 0.6754 0.2429 0.065 Uiso 1 1 calc R . .
C12 C 0.1707(7) 0.66640(19) 0.1661(3) 0.0601(11) Uani 1 1 d . . .
H12 H 0.1431 0.7068 0.1245 0.072 Uiso 1 1 calc R . .
C13 C 0.3484(7) 0.6267(2) 0.1569(3) 0.0578(10) Uani 1 1 d . . .
H13 H 0.4465 0.6404 0.1105 0.069 Uiso 1 1 calc R . .
C14 C 0.3859(6) 0.56674(17) 0.2152(3) 0.0438(8) Uani 1 1 d . . .
H14 H 0.5102 0.5396 0.2096 0.053 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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
O1 Ti1 O1 180.00(13) . 3_666 ?
O1 Ti1 N1 95.03(9) . 3_666 ?
O1 Ti1 N1 84.97(9) 3_666 3_666 ?
O1 Ti1 N1 84.97(9) . . ?
O1 Ti1 N1 95.03(9) 3_666 . ?
N1 Ti1 N1 179.999(1) 3_666 . ?
O1 Ti1 Cl1 89.63(7) . 3_666 ?
O1 Ti1 Cl1 90.37(7) 3_666 3_666 ?
N1 Ti1 Cl1 92.84(7) 3_666 3_666 ?
N1 Ti1 Cl1 87.16(7) . 3_666 ?
O1 Ti1 Cl1 90.37(7) . . ?
O1 Ti1 Cl1 89.63(7) 3_666 . ?
N1 Ti1 Cl1 87.15(7) 3_666 . ?
N1 Ti1 Cl1 92.85(7) . . ?
Cl1 Ti1 Cl1 180.0 3_666 . ?
C4 N1 C9 122.2(2) . . ?
C4 N1 Ti1 126.3(2) . . ?
C9 N1 Ti1 111.17(17) . . ?
C1 O1 Ti1 126.01(18) . . ?
O1 C1 C3 126.1(3) . . ?
O1 C1 C2 113.8(3) . . ?
C3 C1 C2 120.1(3) . . ?
F2 C2 F3 111.0(4) . . ?
F2 C2 F1 103.1(4) . . ?
F3 C2 F1 102.3(4) . . ?
F2 C2 C1 113.9(3) . . ?
F3 C2 C1 114.4(3) . . ?
F1 C2 C1 111.0(3) . . ?
C1 C3 C4 126.1(3) . . ?
C1 C3 H3 116.9 . . ?
C4 C3 H3 116.9 . . ?
N1 C4 C3 118.5(3) . . ?
N1 C4 C5 127.5(3) . . ?
C3 C4 C5 113.9(2) . . ?
C8 C5 C7 105.0(3) . . ?
C8 C5 C6 109.1(3) . . ?
C7 C5 C6 109.6(3) . . ?
C8 C5 C4 110.7(3) . . ?
C7 C5 C4 116.0(3) . . ?
C6 C5 C4 106.4(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.2(3) . . ?
C10 C9 N1 121.2(3) . . ?
C14 C9 N1 118.5(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
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
Ti1 O1 1.9021(19) . ?
Ti1 O1 1.9021(19) 3_666 ?
Ti1 N1 2.184(2) 3_666 ?
Ti1 N1 2.184(2) . ?
Ti1 Cl1 2.2882(7) 3_666 ?
Ti1 Cl1 2.2882(7) . ?
F1 C2 1.323(5) . ?
F2 C2 1.262(5) . ?
F3 C2 1.301(4) . ?
N1 C4 1.302(4) . ?
N1 C9 1.444(4) . ?
O1 C1 1.301(3) . ?
C1 C3 1.346(4) . ?
C1 C2 1.503(4) . ?
C3 C4 1.448(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.544(4) . ?
C5 C8 1.538(5) . ?
C5 C7 1.542(5) . ?
C5 C6 1.542(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.382(4) . ?
C9 C14 1.388(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
