Brønsted Base-Induced Rearrangement and Nucleophilic Addition of O/N-Functionalized NHCs and Relative Group 4 Metal Complexes for Ethylene Polymerization Catalysis
Wan, Li; Zhang, Dao; Organometallics 35 (2016) 138–; doi:10.1021/acs.organomet.5b00862

data_4088122
_publ_section_title
;
 Br\/onsted Base-Induced Rearrangement and Nucleophilic Addition of
 O/N-Functionalized NHCs and Relative Group 4 Metal Complexes for Ethylene
 Polymerization Catalysis
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              138
_journal_paper_doi               10.1021/acs.organomet.5b00862
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C49 H71 Cl15 N6 O3 Ti2'
_chemical_formula_weight         1419.67
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   44.813(3)
_cell_length_b                   44.813(3)
_cell_length_c                   16.8439(11)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.23
_cell_volume                     33826(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            124524
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        5.54
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.7779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11680
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_platon_squeeze_details          ' '
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         19456
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                12707
_reflns_number_total             19456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00862_si_002.cif
_cod_data_source_block           mo21120c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' 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_cell_volume        33827(4)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4088122