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_7031288
_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            'C66 H78 Br4 Cl4 N4 O5 Ti2'
_chemical_formula_weight         1564.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.214(3)
_cell_angle_beta                 93.923(3)
_cell_angle_gamma                103.434(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5385(17)
_cell_length_b                   16.754(2)
_cell_length_c                   18.355(2)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.118
_cell_measurement_theta_min      5.176
_cell_volume                     3679.5(8)
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21588
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13665
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                6314
_reflns_number_total             13665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01122h2.cif
_cod_data_source_block           cd211547
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        3679.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031288