Structure-Activity Correlation in Titanium Single-Site Olefin Polymerization Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation
Thomas A. Manz; Khamphee Phomphrai; Grigori Medvedev; Balachandra B. Krishnamurthy; Shalini Sharma; Jesmin Haq; Krista A. Novstrup; Kendall T. Thomson; W. Nicholas Delgass; James M. Caruthers; Mahdi M. Abu-Omar; Journal of the American Chemical Society 129 (2007) 3776–3777; doi:10.1021/ja0640849

data_4109242
_publ_section_title
;
 Structure-Activity Correlation in Titanium Single-Site Olefin
 Polymerization Catalysts Containing Mixed Cyclopentadienyl/Aryloxide
 Ligation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3776
_journal_page_last               3777
_journal_paper_doi               10.1021/ja0640849
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C42 H42 O1 Ti1,0.5(C6 H6)'
_chemical_formula_sum            'C45 H45 O Ti'
_chemical_formula_weight         649.76
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             3-12-04
_audit_creation_method           SHELXL_and_local_programs
_cell_angle_alpha                71.271(6)
_cell_angle_beta                 67.970(8)
_cell_angle_gamma                75.177(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3726(17)
_cell_length_b                   12.3542(15)
_cell_length_c                   14.5292(18)
_cell_measurement_reflns_used    21383
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1770.7(4)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9819
_diffrn_measured_fraction_theta_max 0.9819
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21383
_diffrn_reflns_theta_full        26.7
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       needle
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                3975
_reflns_number_total             7381
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja0640849si20061006_094009.cif
_cod_data_source_block           KP10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core 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 
;
_cod_original_formula_sum        'C45 H45 O1 Ti1'
_cod_database_code               4109242