#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:17:58 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179962 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025601.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_7025601
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            'C32 H18 Cl2 F10 N2 O2 Ti'
_chemical_formula_weight         771.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.4900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.721(2)
_cell_length_b                   8.4944(8)
_cell_length_c                   19.0168(17)
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.35
_cell_volume                     3083.8(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8403
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.8254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0325
_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)+(0.0455P)²+2.1768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2584
_reflns_number_total             3035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001987a.txt
_cod_data_source_block           r464(2n)
_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      C2/c
_cod_database_code               7025601
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'
'-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
Ti1 Ti 0.0000 0.14353(5) 0.2500 0.02125(13) Uani 1 2 d S
N1 N -0.01423(7) -0.04263(17) 0.32324(8) 0.0216(3) Uani 1 1 d .
O1 O 0.09407(6) 0.11088(14) 0.32532(7) 0.0240(3) Uani 1 1 d .
Cl1 Cl -0.02232(3) 0.32185(6) 0.32399(3) 0.03494(15) Uani 1 1 d .
F1 F 0.06566(6) -0.19532(16) 0.52362(7) 0.0444(3) Uani 1 1 d .
F2 F -0.04253(6) -0.14576(16) 0.44967(7) 0.0424(3) Uani 1 1 d .
F3 F 0.00583(7) -0.33896(14) 0.42118(8) 0.0469(3) Uani 1 1 d .
F4 F 0.19478(6) 0.27696(14) 0.33457(7) 0.0387(3) Uani 1 1 d .
F5 F 0.24108(6) -0.10878(18) 0.53339(8) 0.0552(4) Uani 1 1 d .
C1 C -0.09238(10) -0.2645(2) 0.25558(12) 0.0313(4) Uani 1 1 d .
H1 H -0.0533 -0.3227 0.2600 0.038 Uiso 1 1 calc R
C2 C -0.15903(12) -0.3290(3) 0.21651(13) 0.0389(5) Uani 1 1 d .
H2 H -0.1656 -0.4322 0.1948 0.047 Uiso 1 1 calc R
C3 C -0.21603(11) -0.2431(3) 0.20910(12) 0.0375(5) Uani 1 1 d .
H3 H -0.2618 -0.2866 0.1814 0.045 Uiso 1 1 calc R
C4 C -0.20634(10) -0.0947(3) 0.24195(12) 0.0343(5) Uani 1 1 d .
H4 H -0.2454 -0.0366 0.2374 0.041 Uiso 1 1 calc R
C5 C -0.13971(9) -0.0297(2) 0.28168(11) 0.0280(4) Uani 1 1 d .
H5 H -0.1331 0.0726 0.3043 0.034 Uiso 1 1 calc R
C6 C -0.08293(9) -0.1153(2) 0.28805(11) 0.0239(4) Uani 1 1 d .
C7 C 0.03354(9) -0.0806(2) 0.39602(11) 0.0242(4) Uani 1 1 d .
C8 C 0.10442(9) -0.0325(2) 0.43369(11) 0.0279(4) Uani 1 1 d .
H8 H 0.1332 -0.0605 0.4882 0.034 Uiso 1 1 calc R
C9 C 0.13389(9) 0.0520(2) 0.39604(10) 0.0225(4) Uani 1 1 d .
C10 C 0.21020(9) 0.0782(2) 0.42930(10) 0.0229(4) Uani 1 1 d .
C11 C 0.23835(10) 0.1845(2) 0.39600(11) 0.0270(4) Uani 1 1 d .
C12 C 0.30864(10) 0.2033(2) 0.42219(12) 0.0322(4) Uani 1 1 d .
H12 H 0.3246 0.2766 0.3967 0.039 Uiso 1 1 calc R
C13 C 0.35608(10) 0.1149(3) 0.48601(12) 0.0367(5) Uani 1 1 d .
H13 H 0.4049 0.1261 0.5044 0.044 Uiso 1 1 calc R
C14 C 0.33200(10) 0.0102(3) 0.52278(12) 0.0392(5) Uani 1 1 d .
H14 H 0.3640 -0.0505 0.5672 0.047 Uiso 1 1 calc R
C15 C 0.26142(10) -0.0050(3) 0.49452(12) 0.0328(4) Uani 1 1 d .
C16 C 0.01516(10) -0.1910(2) 0.44766(12) 0.0307(4) 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'
F F 0.0171 0.0103 '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 162.98(8) . 2
O1 Ti1 N1 86.95(5) . 2
O1 Ti1 N1 80.95(5) 2 2
O1 Ti1 N1 80.95(5) . .
O1 Ti1 N1 86.95(5) 2 .
N1 Ti1 N1 89.37(7) 2 .
O1 Ti1 Cl1 95.45(4) . 2
O1 Ti1 Cl1 95.87(4) 2 2
N1 Ti1 Cl1 87.23(4) 2 2
N1 Ti1 Cl1 175.19(4) . 2
O1 Ti1 Cl1 95.87(4) . .
O1 Ti1 Cl1 95.45(4) 2 .
N1 Ti1 Cl1 175.19(4) 2 .
N1 Ti1 Cl1 87.23(4) . .
Cl1 Ti1 Cl1 96.35(3) 2 .
C7 N1 C6 120.23(15) . .
C7 N1 Ti1 123.94(12) . .
C6 N1 Ti1 115.68(11) . .
C9 O1 Ti1 142.26(12) . .
C6 C1 C2 119.77(19) . .
C6 C1 H1 120.1 . .
C2 C1 H1 120.1 . .
C3 C2 C1 120.05(19) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 120.00(19) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.32(19) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 119.47(18) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C1 C6 C5 120.38(17) . .
C1 C6 N1 119.83(16) . .
C5 C6 N1 119.60(16) . .
N1 C7 C8 125.80(17) . .
N1 C7 C16 120.40(16) . .
C8 C7 C16 113.78(15) . .
C9 C8 C7 123.66(17) . .
C9 C8 H8 118.2 . .
C7 C8 H8 118.2 . .
O1 C9 C8 119.69(16) . .
O1 C9 C10 116.08(15) . .
C8 C9 C10 124.19(16) . .
C15 C10 C11 113.11(16) . .
C15 C10 C9 123.84(17) . .
C11 C10 C9 123.00(16) . .
F4 C11 C12 116.47(17) . .
F4 C11 C10 119.32(16) . .
C12 C11 C10 124.21(17) . .
C11 C12 C13 119.38(18) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 119.47(19) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C15 C14 C13 119.14(19) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
F5 C15 C14 116.36(17) . .
F5 C15 C10 118.98(16) . .
C14 C15 C10 124.66(18) . .
F2 C16 F3 107.95(16) . .
F2 C16 F1 106.04(16) . .
F3 C16 F1 106.37(16) . .
F2 C16 C7 112.10(16) . .
F3 C16 C7 111.84(16) . .
F1 C16 C7 112.17(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.8738(12) .
Ti1 O1 1.8738(12) 2
Ti1 N1 2.2241(15) 2
Ti1 N1 2.2241(15) .
Ti1 Cl1 2.2716(6) 2
Ti1 Cl1 2.2716(6) .
N1 C7 1.314(2) .
N1 C6 1.450(2) .
O1 C9 1.303(2) .
F1 C16 1.334(2) .
F2 C16 1.329(2) .
F3 C16 1.333(2) .
F4 C11 1.350(2) .
F5 C15 1.353(2) .
C1 C6 1.382(3) .
C1 C2 1.386(3) .
C1 H1 0.9500 .
C2 C3 1.385(3) .
C2 H2 0.9500 .
C3 C4 1.378(3) .
C3 H3 0.9500 .
C4 C5 1.388(3) .
C4 H4 0.9500 .
C5 C6 1.386(3) .
C5 H5 0.9500 .
C7 C8 1.414(3) .
C7 C16 1.542(3) .
C8 C9 1.369(3) .
C8 H8 0.9500 .
C9 C10 1.482(2) .
C10 C15 1.400(3) .
C10 C11 1.400(3) .
C11 C12 1.371(3) .
C12 C13 1.381(3) .
C12 H12 0.9500 .
C13 C14 1.379(3) .
C13 H13 0.9500 .
C14 C15 1.367(3) .
C14 H14 0.9500 .
