High temperature ethylene polymerization catalyzed by titanium(iv) complexes with tetradentate aminophenolate ligands in cis-O, N, N chelating mode.
Zhao, Ruiguo; Liu, Taotao; Wang, Liying; Ma, Haiyan; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12663–12677; doi:10.1039/c4dt01122h

data_7031289
_publ_section_title
;
 High temperature ethylene polymerization catalyzed by titanium(iv)
 complexes with tetradentate aminophenolate ligands in cis-O, N, N
 chelating mode.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12663
_journal_page_last               12677
_journal_paper_doi               10.1039/c4dt01122h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H53 Cl N2 O5 Ti'
_chemical_formula_weight         629.11
_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                 104.538(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.595(4)
_cell_length_b                   13.269(4)
_cell_length_c                   21.982(7)
_cell_measurement_reflns_used    783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.021
_cell_measurement_theta_min      2.268
_cell_volume                     3556.1(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14395
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6253
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_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0671
_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/[\s^2^(Fo^2^)+(0.1153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                3366
_reflns_number_total             6253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01122h2.cif
_cod_data_source_block           a10620a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031286--7031289.cif.
;
_cod_original_cell_volume        3556(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7031289