Synthesis of Early Transition Metal Bisphenolate Complexes and Their Use as Olefin Polymerization Catalysts
Golisz, Suzanne R.; Bercaw, John E.; Macromolecules 42 (2009) 8751–; doi:10.1021/ma901659q

data_1513299
_publ_section_title
;
 Synthesis of Early Transition Metal Bisphenolate Complexes and Their Use
 as Olefin Polymerization Catalysts
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              8751
_journal_paper_doi               10.1021/ma901659q
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C42 H46 O2 Ti'
_chemical_formula_sum            'C42 H46 O2 Ti'
_chemical_formula_weight         630.69
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.565(3)
_cell_angle_beta                 100.814(3)
_cell_angle_gamma                102.041(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8111(6)
_cell_length_b                   12.4730(7)
_cell_length_c                   13.6594(7)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.25
_cell_measurement_theta_min      2.65
_cell_volume                     1880.52(18)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 13 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        37.31
_diffrn_reflns_theta_max         37.31
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red/orange
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_exptl_crystal_density_meas      0
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_exptl_crystal_description       Fragment
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_platon_squeeze_details
;
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0883
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_cod_data_source_file            ma901659qsup1.cif
_cod_data_source_block           4-TiBn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1880.51(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513299