Highly Selective Olefin Trimerization Catalysis by a Borane-Activated Titanium Trimethyl Complex
Sattler, Aaron; Labinger, Jay A.; Bercaw, John E.; Organometallics 32 (2013) 6899–; doi:10.1021/om401098m

data_4082065
_publ_section_title
;
 Highly Selective Olefin Trimerization Catalysis by a Borane-Activated
 Titanium Trimethyl Complex
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6899
_journal_paper_doi               10.1021/om401098m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C74 H76 Br2 Mg2 N2 O4'
_chemical_formula_weight         1265.81
_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                74.929(2)
_cell_angle_beta                 65.828(2)
_cell_angle_gamma                82.745(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9596(4)
_cell_length_b                   12.5790(5)
_cell_length_c                   12.9434(5)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.44
_cell_measurement_theta_min      2.40
_cell_volume                     1571.54(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52574
_diffrn_reflns_theta_full        34.34
_diffrn_reflns_theta_max         34.34
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.23
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_exptl_crystal_size_min          0.11
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0585P)^2^+0.7990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                10137
_reflns_number_total             12776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401098m_si_002.cif
_cod_data_source_block           fmgs10
_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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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 
;
_cod_original_cell_volume        1571.54(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082065