#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:16:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179961 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/55/7025598.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_7025598
loop_
_publ_author_name
'Ye, Wei-Ping'
'Shi, Xin-Cui'
'Li, Bai-Xiang'
'Liu, Jing-Yu'
'Li, Yue-Sheng'
'Cheng, Yan-Xiang'
'Hu, Ning-Hai'
_publ_section_title
;
 Synthesis and characterization of the titanium complexes bearing two
 β-enaminoketonato ligands with electron withdrawing groups/modified
 phenyls and their behaviors for ethylene (co-)polymerization.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9000
_journal_page_last               9007
_journal_paper_doi               10.1039/c001987a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C34 H20 Cl2 F12 N2 O2 Ti'
_chemical_formula_weight         835.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 93.1170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8417(9)
_cell_length_b                   8.2093(6)
_cell_length_c                   17.3695(12)
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.35
_cell_volume                     1686.0(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      185(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8793
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0444
_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)+(0.0578P)²+1.6892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2773
_reflns_number_total             3185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001987a.txt
_cod_data_source_block           r459
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7025598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Ti1 Ti 0.2500 0.36177(7) 0.2500 0.02588(18) Uani 1 2 d S
N1 N 0.37470(16) 0.1706(2) 0.22682(11) 0.0260(4) Uani 1 1 d .
O1 O 0.31395(13) 0.3351(2) 0.35062(9) 0.0286(4) Uani 1 1 d .
Cl1 Cl 0.12174(6) 0.54595(9) 0.28925(4) 0.0425(2) Uani 1 1 d .
F1 F 0.63926(12) -0.0028(2) 0.29835(9) 0.0440(4) Uani 1 1 d .
F2 F 0.60564(14) 0.0975(2) 0.18630(10) 0.0550(5) Uani 1 1 d .
F3 F 0.52253(14) -0.1215(2) 0.22019(11) 0.0508(5) Uani 1 1 d .
F4 F 0.1512(2) 0.5677(4) 0.56437(12) 0.0940(9) Uani 1 1 d .
F5 F 0.2670(2) 0.6550(4) 0.6519(2) 0.1254(13) Uani 1 1 d .
F6 F 0.1799(2) 0.4388(4) 0.66635(15) 0.0971(9) Uani 1 1 d .
C1 C 0.3074(2) -0.0432(4) 0.13797(16) 0.0371(6) Uani 1 1 d .
H1 H 0.2794 -0.1009 0.1804 0.045 Uiso 1 1 calc R
C2 C 0.2917(2) -0.1048(4) 0.06378(17) 0.0495(8) Uani 1 1 d .
H2 H 0.2545 -0.2064 0.0556 0.059 Uiso 1 1 calc R
C3 C 0.3295(3) -0.0201(5) 0.00201(17) 0.0548(9) Uani 1 1 d .
H3 H 0.3171 -0.0619 -0.0487 0.066 Uiso 1 1 calc R
C4 C 0.3856(3) 0.1257(5) 0.01386(16) 0.0516(9) Uani 1 1 d .
H4 H 0.4122 0.1837 -0.0289 0.062 Uiso 1 1 calc R
C5 C 0.4037(2) 0.1886(4) 0.08784(15) 0.0408(7) Uani 1 1 d .
H5 H 0.4426 0.2888 0.0959 0.049 Uiso 1 1 calc R
C6 C 0.3639(2) 0.1028(3) 0.14974(14) 0.0310(6) Uani 1 1 d .
C7 C 0.46089(19) 0.1290(3) 0.27384(13) 0.0263(5) Uani 1 1 d .
C8 C 0.4756(2) 0.1752(3) 0.35233(14) 0.0300(5) Uani 1 1 d .
H8 H 0.5412 0.1378 0.3810 0.036 Uiso 1 1 calc R
C9 C 0.40085(19) 0.2704(3) 0.38890(13) 0.0255(5) Uani 1 1 d .
C10 C 0.40912(19) 0.3077(3) 0.47248(13) 0.0267(5) Uani 1 1 d .
C11 C 0.3235(2) 0.3992(3) 0.50307(14) 0.0293(5) Uani 1 1 d .
H11 H 0.2628 0.4391 0.4703 0.035 Uiso 1 1 calc R
C12 C 0.3268(2) 0.4323(3) 0.58168(14) 0.0321(6) Uani 1 1 d .
C13 C 0.4163(2) 0.3782(3) 0.63008(14) 0.0362(6) Uani 1 1 d .
H13 H 0.4185 0.4020 0.6837 0.043 Uiso 1 1 calc R
C14 C 0.5018(2) 0.2897(4) 0.59935(14) 0.0392(6) Uani 1 1 d .
H14 H 0.5640 0.2541 0.6319 0.047 Uiso 1 1 calc R
C15 C 0.4983(2) 0.2518(3) 0.52127(14) 0.0341(6) Uani 1 1 d .
H15 H 0.5566 0.1878 0.5011 0.041 Uiso 1 1 calc R
C16 C 0.5575(2) 0.0238(3) 0.24413(14) 0.0324(6) Uani 1 1 d .
C17 C 0.2327(3) 0.5252(4) 0.61515(16) 0.0449(7) 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'
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
O1 Ti1 O1 166.63(11) 2 .
O1 Ti1 N1 81.20(7) 2 2
O1 Ti1 N1 89.27(7) . 2
O1 Ti1 N1 89.27(7) 2 .
O1 Ti1 N1 81.20(7) . .
N1 Ti1 N1 89.34(10) 2 .
O1 Ti1 Cl1 92.32(5) 2 2
O1 Ti1 Cl1 96.57(5) . 2
N1 Ti1 Cl1 172.77(5) 2 2
N1 Ti1 Cl1 87.35(5) . 2
O1 Ti1 Cl1 96.57(5) 2 .
O1 Ti1 Cl1 92.32(5) . .
N1 Ti1 Cl1 87.35(5) 2 .
N1 Ti1 Cl1 172.77(5) . .
Cl1 Ti1 Cl1 96.64(5) 2 .
C7 N1 C6 120.0(2) . .
C7 N1 Ti1 125.08(16) . .
C6 N1 Ti1 114.54(14) . .
C9 O1 Ti1 141.86(15) . .
C6 C1 C2 119.5(3) . .
C6 C1 H1 120.2 . .
C2 C1 H1 120.2 . .
C3 C2 C1 120.5(3) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.8(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 120.6(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.0(3) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C1 C6 C5 120.5(2) . .
C1 C6 N1 119.2(2) . .
C5 C6 N1 120.2(2) . .
N1 C7 C8 125.3(2) . .
N1 C7 C16 120.1(2) . .
C8 C7 C16 114.6(2) . .
C9 C8 C7 123.5(2) . .
C9 C8 H8 118.2 . .
C7 C8 H8 118.2 . .
O1 C9 C8 120.6(2) . .
O1 C9 C10 115.0(2) . .
C8 C9 C10 124.4(2) . .
C11 C10 C15 119.3(2) . .
C11 C10 C9 118.4(2) . .
C15 C10 C9 122.3(2) . .
C12 C11 C10 119.9(2) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 120.8(2) . .
C13 C12 C17 119.2(2) . .
C11 C12 C17 120.0(2) . .
C14 C13 C12 119.1(2) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 120.9(2) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C10 120.0(2) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
F3 C16 F2 108.2(2) . .
F3 C16 F1 106.1(2) . .
F2 C16 F1 106.5(2) . .
F3 C16 C7 112.6(2) . .
F2 C16 C7 110.8(2) . .
F1 C16 C7 112.3(2) . .
F5 C17 F4 108.1(3) . .
F5 C17 F6 104.9(3) . .
F4 C17 F6 103.6(3) . .
F5 C17 C12 113.0(3) . .
F4 C17 C12 114.2(2) . .
F6 C17 C12 112.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.8793(15) 2
Ti1 O1 1.8793(15) .
Ti1 N1 2.207(2) 2
Ti1 N1 2.207(2) .
Ti1 Cl1 2.2738(8) 2
Ti1 Cl1 2.2738(8) .
N1 C7 1.317(3) .
N1 C6 1.449(3) .
O1 C9 1.307(3) .
F1 C16 1.331(3) .
F2 C16 1.327(3) .
F3 C16 1.322(3) .
F4 C17 1.319(3) .
F5 C17 1.296(4) .
F6 C17 1.322(4) .
C1 C6 1.383(4) .
C1 C2 1.387(4) .
C1 H1 0.9500 .
C2 C3 1.374(5) .
C2 H2 0.9500 .
C3 C4 1.379(5) .
C3 H3 0.9500 .
C4 C5 1.391(4) .
C4 H4 0.9500 .
C5 C6 1.389(4) .
C5 H5 0.9500 .
C7 C8 1.417(3) .
C7 C16 1.545(3) .
C8 C9 1.364(3) .
C8 H8 0.9500 .
C9 C10 1.482(3) .
C10 C11 1.391(3) .
C10 C15 1.395(3) .
C11 C12 1.391(3) .
C11 H11 0.9500 .
C12 C13 1.389(4) .
C12 C17 1.494(4) .
C13 C14 1.377(4) .
C13 H13 0.9500 .
C14 C15 1.390(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
