#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/18/1511839.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_1511839
loop_
_publ_author_name
'Chen, Zhou'
'Li, Jun-Fang'
'Tao, Wen-Jie'
'Sun, Xiu-Li'
'Yang, Xiao-Hong'
'Tang, Yong'
_publ_section_title
;
 Copolymerization of Ethylene with Functionalized Olefins by [ONX]
 Titanium Complexes
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2870
_journal_paper_doi               10.1021/ma400283p
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'C26.5 H30 Cl3 N O S Ti'
_chemical_formula_weight         564.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.2760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4097(8)
_cell_length_b                   16.5333(14)
_cell_length_c                   17.4411(14)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    132(2)
_cell_measurement_theta_max      33.79
_cell_measurement_theta_min      2.40
_cell_volume                     2640.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      132(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19814
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.8278
_exptl_absorpt_correction_T_min  0.7849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+2.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                5067
_reflns_number_total             5754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma400283p_si_002.cif
_cod_data_source_block           mo_dm11624_0m
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C26.50 H30 Cl3 N O S Ti'
_cod_database_code               1511839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.04921(3) 0.260368(17) 0.824904(16) 0.01828(8) Uani 1 1 d .
S1 S 0.11396(4) 0.11680(2) 0.77968(2) 0.02037(9) Uani 1 1 d .
Cl1 Cl -0.18523(4) 0.21535(2) 0.80934(2) 0.02480(10) Uani 1 1 d .
Cl2 Cl 0.28947(5) 0.27923(3) 0.81502(2) 0.02614(10) Uani 1 1 d .
Cl3 Cl 0.11668(5) 0.22687(3) 0.95484(2) 0.02933(10) Uani 1 1 d .
N1 N 0.00361(15) 0.27674(8) 0.69916(8) 0.0192(3) Uani 1 1 d .
O1 O 0.00867(13) 0.36890(7) 0.82679(6) 0.0219(2) Uani 1 1 d .
C1 C 0.01929(17) 0.43234(9) 0.78186(9) 0.0190(3) Uani 1 1 d .
C2 C 0.03783(18) 0.42147(10) 0.70737(9) 0.0218(3) Uani 1 1 d .
H2 H 0.0597 0.4679 0.6801 0.026 Uiso 1 1 calc R
C3 C 0.02694(17) 0.34535(10) 0.66682(9) 0.0196(3) Uani 1 1 d .
C4 C -0.03391(19) 0.20375(10) 0.65020(9) 0.0232(3) Uani 1 1 d .
H4A H -0.0423 0.2177 0.5941 0.028 Uiso 1 1 calc R
H4B H -0.1294 0.1825 0.6558 0.028 Uiso 1 1 calc R
C5 C 0.0821(2) 0.13956(10) 0.67501(10) 0.0253(3) Uani 1 1 d .
H5A H 0.1744 0.1584 0.6629 0.030 Uiso 1 1 calc R
H5B H 0.0515 0.0896 0.6444 0.030 Uiso 1 1 calc R
C6 C -0.02384(18) 0.03982(10) 0.78439(10) 0.0214(3) Uani 1 1 d .
H6 H -0.1227 0.0604 0.7576 0.026 Uiso 1 1 calc R
C7 C 0.0079(2) -0.03810(11) 0.74472(12) 0.0297(4) Uani 1 1 d .
H7A H 0.1077 -0.0571 0.7693 0.036 Uiso 1 1 calc R
H7B H 0.0025 -0.0279 0.6882 0.036 Uiso 1 1 calc R
C8 C -0.1035(2) -0.10318(11) 0.75325(13) 0.0352(4) Uani 1 1 d .
H8A H -0.2021 -0.0860 0.7243 0.042 Uiso 1 1 calc R
H8B H -0.0794 -0.1543 0.7295 0.042 Uiso 1 1 calc R
C9 C -0.1048(2) -0.11797(11) 0.83931(13) 0.0373(5) Uani 1 1 d .
H9A H -0.1834 -0.1568 0.8423 0.045 Uiso 1 1 calc R
H9B H -0.0106 -0.1423 0.8667 0.045 Uiso 1 1 calc R
C10 C -0.1290(2) -0.03989(12) 0.88055(12) 0.0343(4) Uani 1 1 d .
H10A H -0.1206 -0.0509 0.9372 0.041 Uiso 1 1 calc R
H10B H -0.2289 -0.0197 0.8580 0.041 Uiso 1 1 calc R
C11 C -0.0183(2) 0.02527(11) 0.87174(10) 0.0276(4) Uani 1 1 d .
H11A H 0.0812 0.0078 0.8990 0.033 Uiso 1 1 calc R
H11B H -0.0408 0.0762 0.8964 0.033 Uiso 1 1 calc R
C12 C 0.00198(17) 0.51181(9) 0.81726(9) 0.0192(3) Uani 1 1 d .
C13 C -0.0557(2) 0.51589(10) 0.88429(10) 0.0260(4) Uani 1 1 d .
H13 H -0.0812 0.4676 0.9074 0.031 Uiso 1 1 calc R
C14 C -0.0756(2) 0.59037(11) 0.91712(11) 0.0300(4) Uani 1 1 d .
H14 H -0.1153 0.5928 0.9625 0.036 Uiso 1 1 calc R
C15 C -0.0381(2) 0.66121(10) 0.88411(10) 0.0271(4) Uani 1 1 d .
H15 H -0.0506 0.7120 0.9072 0.033 Uiso 1 1 calc R
C16 C 0.0176(2) 0.65756(10) 0.81724(10) 0.0253(3) Uani 1 1 d .
H16 H 0.0420 0.7061 0.7940 0.030 Uiso 1 1 calc R
C17 C 0.03796(18) 0.58362(10) 0.78414(9) 0.0217(3) Uani 1 1 d .
H17 H 0.0767 0.5817 0.7385 0.026 Uiso 1 1 calc R
C18 C 0.04670(18) 0.35070(10) 0.58418(9) 0.0202(3) Uani 1 1 d .
C19 C 0.1771(2) 0.32366(15) 0.56932(11) 0.0396(5) Uani 1 1 d .
H19 H 0.2484 0.2992 0.6102 0.047 Uiso 1 1 calc R
C20 C 0.2037(2) 0.33221(17) 0.49454(12) 0.0472(6) Uani 1 1 d .
H20 H 0.2938 0.3145 0.4846 0.057 Uiso 1 1 calc R
C21 C 0.0993(2) 0.36642(13) 0.43482(10) 0.0332(4) Uani 1 1 d .
H21 H 0.1173 0.3719 0.3837 0.040 Uiso 1 1 calc R
C22 C -0.0307(2) 0.39255(12) 0.44923(10) 0.0320(4) Uani 1 1 d .
H22 H -0.1032 0.4152 0.4078 0.038 Uiso 1 1 calc R
C23 C -0.0564(2) 0.38586(11) 0.52436(10) 0.0273(4) Uani 1 1 d .
H23 H -0.1451 0.4055 0.5345 0.033 Uiso 1 1 calc R
C1S C 0.6532(4) 0.4854(3) 0.01366(16) 0.0816(12) Uani 1 1 d .
H1S H 0.7554 0.4763 0.0231 0.098 Uiso 1 1 calc R
C2S C 0.5969(3) 0.5560(2) 0.03248(14) 0.0691(10) Uani 1 1 d .
H2S H 0.6637 0.5971 0.0557 0.083 Uiso 1 1 calc R
C3S C 0.4479(4) 0.5731(3) 0.02030(15) 0.0825(11) Uani 1 1 d D
C4S C 0.3905(7) 0.6387(4) 0.0380(3) 0.0621(15) Uani 0.50 1 d PD
H4SA H 0.2839 0.6342 0.0230 0.093 Uiso 0.50 1 calc PR
H4SB H 0.4221 0.6840 0.0097 0.093 Uiso 0.50 1 calc PR
H4SC H 0.4217 0.6481 0.0949 0.093 Uiso 0.50 1 calc PR
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
O1 Ti1 N1 84.36(5) . .
O1 Ti1 Cl3 103.38(4) . .
N1 Ti1 Cl3 171.58(4) . .
O1 Ti1 Cl1 96.98(4) . .
N1 Ti1 Cl1 87.64(4) . .
Cl3 Ti1 Cl1 94.582(19) . .
O1 Ti1 Cl2 94.57(4) . .
N1 Ti1 Cl2 82.96(4) . .
Cl3 Ti1 Cl2 93.024(19) . .
Cl1 Ti1 Cl2 164.31(2) . .
O1 Ti1 S1 162.82(4) . .
N1 Ti1 S1 79.20(4) . .
Cl3 Ti1 S1 92.773(17) . .
Cl1 Ti1 S1 87.363(17) . .
Cl2 Ti1 S1 78.571(16) . .
C5 S1 C6 103.50(8) . .
C5 S1 Ti1 96.82(6) . .
C6 S1 Ti1 113.60(5) . .
C3 N1 C4 120.13(13) . .
C3 N1 Ti1 122.31(11) . .
C4 N1 Ti1 116.91(10) . .
C1 O1 Ti1 135.88(10) . .
O1 C1 C2 120.17(14) . .
O1 C1 C12 115.21(13) . .
C2 C1 C12 124.54(14) . .
C1 C2 C3 125.12(15) . .
C1 C2 H2 117.4 . .
C3 C2 H2 117.4 . .
N1 C3 C2 123.23(14) . .
N1 C3 C18 122.46(14) . .
C2 C3 C18 114.31(14) . .
N1 C4 C5 110.34(14) . .
N1 C4 H4A 109.6 . .
C5 C4 H4A 109.6 . .
N1 C4 H4B 109.6 . .
C5 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C4 C5 S1 111.94(11) . .
C4 C5 H5A 109.2 . .
S1 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
S1 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C7 C6 C11 110.70(14) . .
C7 C6 S1 110.63(12) . .
C11 C6 S1 106.91(11) . .
C7 C6 H6 109.5 . .
C11 C6 H6 109.5 . .
S1 C6 H6 109.5 . .
C6 C7 C8 109.85(15) . .
C6 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
C6 C7 H7B 109.7 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C9 C8 C7 111.62(16) . .
C9 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C10 C9 C8 111.46(16) . .
C10 C9 H9A 109.3 . .
C8 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
C8 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C9 C10 C11 111.77(16) . .
C9 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
C10 C11 C6 109.99(15) . .
C10 C11 H11A 109.7 . .
C6 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
C6 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C17 C12 C13 118.84(15) . .
C17 C12 C1 121.55(14) . .
C13 C12 C1 119.58(14) . .
C14 C13 C12 120.17(15) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 C13 120.43(16) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 119.64(16) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C15 120.33(15) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C12 120.59(15) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
C23 C18 C19 119.59(15) . .
C23 C18 C3 122.12(15) . .
C19 C18 C3 118.17(15) . .
C18 C19 C20 120.06(18) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 119.99(18) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120.05(16) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.14(17) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C18 C23 C22 120.14(16) . .
C18 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C2S C1S C3S 115.8(3) . 3_665
C2S C1S H1S 122.1 . .
C3S C1S H1S 122.1 3_665 .
C1S C2S C3S 124.8(3) . .
C1S C2S H2S 117.6 . .
C3S C2S H2S 117.6 . .
C4S C3S C1S 114.0(5) . 3_665
C4S C3S C2S 126.7(5) . .
C1S C3S C2S 119.3(4) 3_665 .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.8363(12) .
Ti1 N1 2.1528(13) .
Ti1 Cl3 2.2771(5) .
Ti1 Cl1 2.2845(5) .
Ti1 Cl2 2.3274(5) .
Ti1 S1 2.6170(5) .
S1 C5 1.8201(17) .
S1 C6 1.8322(16) .
N1 C3 1.308(2) .
N1 C4 1.474(2) .
O1 C1 1.3267(19) .
C1 C2 1.362(2) .
C1 C12 1.477(2) .
C2 C3 1.436(2) .
C2 H2 0.9500 .
C3 C18 1.498(2) .
C4 C5 1.513(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.524(2) .
C6 C11 1.531(2) .
C6 H6 1.0000 .
C7 C8 1.533(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.524(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.520(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.531(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.396(2) .
C12 C13 1.399(2) .
C13 C14 1.389(2) .
C13 H13 0.9500 .
C14 C15 1.386(2) .
C14 H14 0.9500 .
C15 C16 1.386(2) .
C15 H15 0.9500 .
C16 C17 1.384(2) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.379(2) .
C18 C19 1.385(2) .
C19 C20 1.391(3) .
C19 H19 0.9500 .
C20 C21 1.378(3) .
C20 H20 0.9500 .
C21 C22 1.374(3) .
C21 H21 0.9500 .
C22 C23 1.390(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C1S C2S 1.354(5) .
C1S C3S 1.389(5) 3_665
C1S H1S 0.9500 .
C2S C3S 1.398(5) .
C2S H2S 0.9500 .
C3S C4S 1.281(6) .
C3S C1S 1.389(5) 3_665
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
