Zirconium and Titanium Complexes Supported by Tridentate LX2Ligands Having Two Phenolates Linked to Furan, Thiophene, and Pyridine Donors: Precatalysts for Propylene Polymerization and Oligomerization
Agapie, Theodor; Henling, Lawrence M.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Bercaw, John E.; Organometallics 27 (2008) 6245–; doi:10.1021/om800136y

data_4071376
_publ_section_title
;
 Zirconium and Titanium Complexes Supported by Tridentate LX2Ligands
 Having Two Phenolates Linked to Furan, Thiophene, and Pyridine Donors:
 Precatalysts for Propylene Polymerization and Oligomerization
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6245
_journal_paper_doi               10.1021/om800136y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C46 H56 O3 Ti'
_chemical_formula_sum            'C46 H56 O3 Ti'
_chemical_formula_weight         704.81
_chemical_name_systematic
;
 ?
;
_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                85.053(3)
_cell_angle_beta                 76.411(3)
_cell_angle_gamma                85.591(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5660(14)
_cell_length_b                   14.100(2)
_cell_length_c                   15.100(2)
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      2.31
_cell_volume                     1968.9(5)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.455
_diffrn_measured_fraction_theta_max 0.455
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 5 \f settings'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15510
_diffrn_reflns_theta_full        33.27
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.9157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.730
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     464
_refine_ls_number_reflns         15510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.730
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                12954
_reflns_number_total             15510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800136y_si_002.cif
_cod_data_source_block           ta29
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        1969.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071376