Oxygen Effect in Heterobimetallic Catalysis: The Zr−O−Ti System as an Excellent Example for Olefin Polymerization‡
Gurubasavaraj, Prabhuodeyara M.; Roesky, Herbert W.; Sharma, Prabhuodeyara M. Veeresha; Oswald, Rainer B.; Dolle, Volker; Herbst-Irmer, Regine; Pal, Aritra; Organometallics 26 (2007) 3346–; doi:10.1021/om070235k

data_4073314
_publ_section_title
;
 Oxygen Effect in Heterobimetallic Catalysis:&#x00A0; The
 Zr&#x2212;O&#x2212;Ti System as an Excellent Example for Olefin
 Polymerization&#x2021;
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3346
_journal_paper_doi               10.1021/om070235k
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C33 H54 O Ti Zr'
_chemical_formula_weight         605.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.41(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.601(2)
_cell_length_b                   15.399(2)
_cell_length_c                   23.084(3)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.237
_cell_measurement_theta_min      3.453
_cell_volume                     3048.4(9)
_computing_cell_refinement       'Siemens SAINT (V. 7.01A, Siemens 2003)'
_computing_data_collection       'Proteum (Version 1.40, Bruker 2002)'
_computing_data_reduction        'Siemens SAINT (V. &.01A, Siemens 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (V. 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52720
_diffrn_reflns_theta_full        59.42
_diffrn_reflns_theta_max         59.42
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.184
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.046(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     2177
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                9539
_reflns_number_total             11233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070235k-file001.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        3048.3(9)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4073314