#------------------------------------------------------------------------------
#$Date: 2018-08-12 06:17:43 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/25/7002564.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_7002564
loop_
_publ_author_name
'Jia, Ai-Quan'
'Jin, Guo-Xin'
_publ_section_title
;
 Syntheses, characterization, and ethylene polymerization of titanium
 and zirconium complexes with [N, O] ligands
;
_journal_coden_ASTM              DTARAF
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8838
_journal_page_last               8845
_journal_paper_doi               10.1039/b907598d
_journal_year                    2009
_chemical_formula_sum            'C35 H28 Cl2 N2 O2 S2 Ti'
_chemical_formula_weight         691.51
_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                 106.260(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.734(5)
_cell_length_b                   12.974(4)
_cell_length_c                   15.553(5)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.882
_cell_measurement_theta_min      2.536
_cell_volume                     3241.6(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1176
_diffrn_reflns_av_sigmaI/netI    0.2372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13151
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        6.58
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.8906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.696
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.696
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0193P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                1970
_reflns_number_total             5706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B907598D.txt
_cod_data_source_block           f90316b
_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_cell_volume        3241.5(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002564
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 0.26873(5) 0.85549(6) 0.46668(6) 0.0451(3) Uani 1 1 d . . .
Cl1 Cl 0.13588(7) 0.89956(9) 0.38106(8) 0.0562(4) Uani 1 1 d . . .
Cl2 Cl 0.29729(9) 1.00319(10) 0.54696(9) 0.0741(5) Uani 1 1 d . . .
N1 N 0.2419(2) 0.7070(3) 0.3854(2) 0.0399(10) Uani 1 1 d . . .
N2 N 0.2143(2) 0.7853(3) 0.5677(2) 0.0423(11) Uani 1 1 d . . .
O1 O 0.32113(17) 0.8883(2) 0.3832(2) 0.0467(9) Uani 1 1 d . . .
O2 O 0.35927(18) 0.7801(2) 0.53189(19) 0.0482(9) Uani 1 1 d . . .
S1 S 0.27797(9) 0.55284(11) 0.29913(10) 0.0669(5) Uani 1 1 d . . .
S2 S 0.18097(8) 0.64490(11) 0.67084(9) 0.0576(4) Uani 1 1 d . . .
C1 C 0.3757(3) 0.8411(4) 0.3488(3) 0.0440(14) Uani 1 1 d . . .
C2 C 0.4426(3) 0.8949(4) 0.3371(3) 0.0450(14) Uani 1 1 d . . .
C3 C 0.4975(3) 0.8465(4) 0.3010(3) 0.0582(15) Uani 1 1 d . . .
H3 H 0.5435 0.8820 0.2938 0.070 Uiso 1 1 calc R . .
C4 C 0.4849(3) 0.7427(5) 0.2744(3) 0.0602(16) Uani 1 1 d . . .
H4 H 0.5219 0.7104 0.2484 0.072 Uiso 1 1 calc R . .
C5 C 0.4194(3) 0.6898(4) 0.2866(3) 0.0520(15) Uani 1 1 d . . .
H5 H 0.4121 0.6213 0.2684 0.062 Uiso 1 1 calc R . .
C6 C 0.3626(3) 0.7346(4) 0.3254(3) 0.0416(13) Uani 1 1 d . . .
C7 C 0.2953(3) 0.6774(3) 0.3413(3) 0.0426(14) Uani 1 1 d . . .
C8 C 0.1822(3) 0.6319(4) 0.3834(3) 0.0440(14) Uani 1 1 d . . .
C9 C 0.1141(3) 0.6408(4) 0.4175(3) 0.0545(15) Uani 1 1 d . . .
H9 H 0.1038 0.7021 0.4434 0.065 Uiso 1 1 calc R . .
C10 C 0.0619(4) 0.5570(5) 0.4124(4) 0.0746(18) Uani 1 1 d . . .
H10 H 0.0161 0.5623 0.4349 0.090 Uiso 1 1 calc R . .
C11 C 0.0769(4) 0.4651(5) 0.3739(4) 0.082(2) Uani 1 1 d . . .
H11 H 0.0423 0.4088 0.3727 0.098 Uiso 1 1 calc R . .
C12 C 0.1416(4) 0.4567(4) 0.3381(4) 0.0750(19) Uani 1 1 d . . .
H12 H 0.1508 0.3953 0.3115 0.090 Uiso 1 1 calc R . .
C13 C 0.1943(3) 0.5404(4) 0.3411(3) 0.0539(15) Uani 1 1 d . . .
C14 C 0.4532(3) 1.0065(4) 0.3635(3) 0.0703(17) Uani 1 1 d . . .
H14A H 0.4140 1.0473 0.3199 0.105 Uiso 1 1 calc R . .
H14B H 0.5088 1.0281 0.3663 0.105 Uiso 1 1 calc R . .
H14C H 0.4437 1.0154 0.4211 0.105 Uiso 1 1 calc R . .
C15 C 0.3707(3) 0.6832(4) 0.5619(3) 0.0456(14) Uani 1 1 d . . .
C16 C 0.4448(3) 0.6333(5) 0.5640(3) 0.0582(16) Uani 1 1 d . . .
C17 C 0.4523(4) 0.5307(5) 0.5896(3) 0.0723(19) Uani 1 1 d . . .
H17 H 0.5010 0.4956 0.5908 0.087 Uiso 1 1 calc R . .
C18 C 0.3899(4) 0.4793(4) 0.6134(4) 0.078(2) Uani 1 1 d . . .
H18 H 0.3960 0.4096 0.6278 0.094 Uiso 1 1 calc R . .
C19 C 0.3193(4) 0.5292(4) 0.6162(3) 0.0639(17) Uani 1 1 d . . .
H19 H 0.2782 0.4943 0.6342 0.077 Uiso 1 1 calc R . .
C20 C 0.3083(3) 0.6348(4) 0.5914(3) 0.0437(13) Uani 1 1 d . . .
C21 C 0.2377(3) 0.6924(4) 0.6030(3) 0.0439(14) Uani 1 1 d . . .
C22 C 0.1483(3) 0.8213(4) 0.5983(3) 0.0437(14) Uani 1 1 d . . .
C23 C 0.1105(3) 0.9184(4) 0.5797(3) 0.0533(15) Uani 1 1 d . . .
H23 H 0.1290 0.9658 0.5447 0.064 Uiso 1 1 calc R . .
C24 C 0.0458(3) 0.9420(4) 0.6143(3) 0.0641(17) Uani 1 1 d . . .
H24 H 0.0199 1.0058 0.6016 0.077 Uiso 1 1 calc R . .
C25 C 0.0183(3) 0.8730(5) 0.6677(4) 0.0671(18) Uani 1 1 d . . .
H25 H -0.0261 0.8908 0.6897 0.080 Uiso 1 1 calc R . .
C26 C 0.0561(3) 0.7780(4) 0.6886(3) 0.0576(16) Uani 1 1 d . . .
H26 H 0.0388 0.7315 0.7252 0.069 Uiso 1 1 calc R . .
C27 C 0.1204(3) 0.7553(4) 0.6526(3) 0.0474(14) Uani 1 1 d . . .
C28 C 0.5134(3) 0.6896(4) 0.5399(3) 0.0728(18) Uani 1 1 d . . .
H28A H 0.4964 0.7062 0.4772 0.109 Uiso 1 1 calc R . .
H28B H 0.5621 0.6468 0.5526 0.109 Uiso 1 1 calc R . .
H28C H 0.5259 0.7519 0.5743 0.109 Uiso 1 1 calc R . .
C29 C 0.1779(8) 0.2671(7) 0.6481(8) 0.154(4) Uani 1 1 d . . .
C30 C 0.2491(6) 0.2160(6) 0.6809(8) 0.131(3) Uani 1 1 d . . .
H30 H 0.2674 0.1696 0.6450 0.157 Uiso 1 1 calc R . .
C31 C 0.2946(5) 0.2317(7) 0.7663(9) 0.142(3) Uani 1 1 d . . .
H31 H 0.3438 0.1951 0.7885 0.171 Uiso 1 1 calc R . .
C32 C 0.2704(6) 0.2998(8) 0.8211(6) 0.129(3) Uani 1 1 d . . .
H32 H 0.3015 0.3102 0.8802 0.155 Uiso 1 1 calc R . .
C33 C 0.2026(6) 0.3485(6) 0.7867(9) 0.137(4) Uani 1 1 d . . .
H33 H 0.1847 0.3954 0.8225 0.164 Uiso 1 1 calc R . .
C34 C 0.1542(6) 0.3356(9) 0.6990(8) 0.165(4) Uani 1 1 d . . .
H34 H 0.1061 0.3742 0.6765 0.198 Uiso 1 1 calc R . .
C35 C 0.1279(6) 0.2445(6) 0.5554(6) 0.244(6) Uani 1 1 d . . .
H35A H 0.1635 0.2172 0.5220 0.366 Uiso 1 1 calc R . .
H35B H 0.1022 0.3068 0.5275 0.366 Uiso 1 1 calc R . .
H35C H 0.0856 0.1949 0.5565 0.366 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'
S S 0.1246 0.1234 '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 O2 91.76(14) . . ?
O1 Ti1 N2 169.03(14) . . ?
O2 Ti1 N2 80.25(14) . . ?
O1 Ti1 Cl2 97.27(11) . . ?
O2 Ti1 Cl2 97.54(11) . . ?
N2 Ti1 Cl2 91.26(11) . . ?
O1 Ti1 N1 81.97(14) . . ?
O2 Ti1 N1 81.99(13) . . ?
N2 Ti1 N1 89.44(15) . . ?
Cl2 Ti1 N1 179.09(12) . . ?
O1 Ti1 Cl1 96.27(10) . . ?
O2 Ti1 Cl1 162.01(11) . . ?
N2 Ti1 Cl1 89.43(11) . . ?
Cl2 Ti1 Cl1 97.37(6) . . ?
N1 Ti1 Cl1 83.22(10) . . ?
C7 N1 C8 111.8(4) . . ?
C7 N1 Ti1 118.4(3) . . ?
C8 N1 Ti1 129.3(3) . . ?
C21 N2 C22 109.3(4) . . ?
C21 N2 Ti1 121.9(3) . . ?
C22 N2 Ti1 128.5(3) . . ?
C1 O1 Ti1 134.9(3) . . ?
C15 O2 Ti1 134.8(3) . . ?
C13 S1 C7 90.7(3) . . ?
C21 S2 C27 90.1(3) . . ?
O1 C1 C2 119.7(5) . . ?
O1 C1 C6 118.3(5) . . ?
C2 C1 C6 122.0(5) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C14 121.1(5) . . ?
C1 C2 C14 119.5(5) . . ?
C2 C3 C4 120.1(5) . . ?
C5 C4 C3 120.4(5) . . ?
C4 C5 C6 121.9(5) . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 C1 116.1(5) . . ?
C7 C6 C1 122.0(5) . . ?
N1 C7 C6 128.2(5) . . ?
N1 C7 S1 113.5(4) . . ?
C6 C7 S1 118.3(4) . . ?
C9 C8 N1 126.5(5) . . ?
C9 C8 C13 119.5(5) . . ?
N1 C8 C13 113.9(5) . . ?
C10 C9 C8 119.0(5) . . ?
C9 C10 C11 120.8(6) . . ?
C12 C11 C10 120.6(6) . . ?
C11 C12 C13 119.7(6) . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 S1 129.8(5) . . ?
C8 C13 S1 110.0(4) . . ?
O2 C15 C16 119.1(5) . . ?
O2 C15 C20 119.2(5) . . ?
C16 C15 C20 121.7(5) . . ?
C17 C16 C15 117.6(6) . . ?
C17 C16 C28 121.8(5) . . ?
C15 C16 C28 120.6(6) . . ?
C18 C17 C16 122.0(6) . . ?
C19 C18 C17 120.7(6) . . ?
C18 C19 C20 119.9(6) . . ?
C15 C20 C19 117.9(5) . . ?
C15 C20 C21 121.2(5) . . ?
C19 C20 C21 120.6(5) . . ?
N2 C21 C20 124.6(5) . . ?
N2 C21 S2 115.2(4) . . ?
C20 C21 S2 120.1(4) . . ?
C27 C22 N2 116.0(5) . . ?
C27 C22 C23 118.4(5) . . ?
N2 C22 C23 125.7(5) . . ?
C24 C23 C22 118.7(5) . . ?
C23 C24 C25 121.5(5) . . ?
C26 C25 C24 120.7(5) . . ?
C27 C26 C25 117.0(5) . . ?
C22 C27 C26 123.7(5) . . ?
C22 C27 S2 109.4(4) . . ?
C26 C27 S2 126.8(5) . . ?
C34 C29 C30 119.4(11) . . ?
C34 C29 C35 122.3(12) . . ?
C30 C29 C35 118.4(12) . . ?
C29 C30 C31 120.0(10) . . ?
C30 C31 C32 121.9(10) . . ?
C33 C32 C31 116.2(10) . . ?
C32 C33 C34 123.9(10) . . ?
C29 C34 C33 118.6(10) . . ?
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 1.809(3) . ?
Ti1 O2 1.850(3) . ?
Ti1 N2 2.220(4) . ?
Ti1 Cl2 2.2640(16) . ?
Ti1 N1 2.279(4) . ?
Ti1 Cl1 2.3204(15) . ?
N1 C7 1.326(5) . ?
N1 C8 1.391(5) . ?
N2 C21 1.338(5) . ?
N2 C22 1.399(5) . ?
O1 C1 1.330(5) . ?
O2 C15 1.336(5) . ?
S1 C13 1.709(5) . ?
S1 C7 1.738(5) . ?
S2 C21 1.719(5) . ?
S2 C27 1.731(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.431(6) . ?
C2 C3 1.358(6) . ?
C2 C14 1.501(6) . ?
C3 C4 1.407(6) . ?
C4 C5 1.352(6) . ?
C5 C6 1.387(6) . ?
C6 C7 1.427(6) . ?
C8 C9 1.390(6) . ?
C8 C13 1.399(6) . ?
C9 C10 1.382(6) . ?
C10 C11 1.389(7) . ?
C11 C12 1.353(6) . ?
C12 C13 1.392(6) . ?
C15 C16 1.390(6) . ?
C15 C20 1.401(6) . ?
C16 C17 1.385(7) . ?
C16 C28 1.496(6) . ?
C17 C18 1.375(7) . ?
C18 C19 1.358(6) . ?
C19 C20 1.422(6) . ?
C20 C21 1.451(6) . ?
C22 C27 1.374(6) . ?
C22 C23 1.402(6) . ?
C23 C24 1.372(6) . ?
C24 C25 1.384(6) . ?
C25 C26 1.382(6) . ?
C26 C27 1.377(6) . ?
C29 C34 1.323(10) . ?
C29 C30 1.333(9) . ?
C29 C35 1.480(10) . ?
C30 C31 1.348(9) . ?
C31 C32 1.365(9) . ?
C32 C33 1.277(8) . ?
C33 C34 1.387(10) . ?
