New bis(aryloxy)-Ti(IV) complexes and their use for the selective dimerization of ethylene to 1-butene.
Grasset, Fabien; Cazaux, Jean-Benoît; Magna, Lionel; Braunstein, Pierre; Oliver-Bourbigou, Hélène; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10396–10404; doi:10.1039/c2dt30991b

data_7030256
_publ_section_title
;
 New bis(aryloxy)-Ti(IV) complexes and their use for the selective
 dimerization of ethylene to 1-butene.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10396
_journal_page_last               10404
_journal_paper_doi               10.1039/c2dt30991b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C32 H52 O6 Ti'
_chemical_formula_sum            'C32 H52 O6 Ti'
_chemical_formula_weight         580.64
_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_date             10-03-06
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.2420(10)
_cell_angle_beta                 76.0210(12)
_cell_angle_gamma                85.2070(9)
_cell_formula_units_Z            4
_cell_length_a                   13.1940(4)
_cell_length_b                   13.2380(3)
_cell_length_c                   19.8430(8)
_cell_measurement_reflns_used    11480
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3290.46(18)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28319
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         19200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0750P)^2^+0.4529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                11856
_reflns_number_total             19200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30991b.txt
_cod_data_source_block           jbc
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030256