Synthesis of Imidazolin-2-iminato Titanium Complexes Containing Aryloxo Ligands and Their Catalytic Performance in the Polymerization of α-Olefins
Shoken, Dana; Shimon, Linda J. W.; Tamm, Matthias; Eisen, Moris S.; Organometallics 35 (2016) 1125–; doi:10.1021/acs.organomet.6b00117

data_4088471
_publ_section_title
;
 Synthesis of Imidazolin-2-iminato Titanium Complexes Containing Aryloxo
 Ligands and Their Catalytic Performance in the Polymerization of
 \a-Olefins
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1125
_journal_paper_doi               10.1021/acs.organomet.6b00117
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C33 H54 Cl2 N3 O2 Ti'
_chemical_formula_weight         643.59
_chemical_name_common            'Moris-332 (Dana)'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 112.295(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.868(3)
_cell_length_b                   16.555(3)
_cell_length_c                   17.261(3)
_cell_measurement_reflns_used    5589
_cell_measurement_temperature    250(1)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.46
_cell_volume                     7104(2)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX2 DUO'
_diffrn_measurement_method       '\w -scan'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       2726
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1548P)^2^+16.0443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                3830
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00117_si_002.cif
_cod_data_source_block           Moris-332
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088471