Highly Active Half-Metallocene Chromium(III) Catalysts for Ethylene Polymerization Activated by Trialkylaluminum
Tieqi Xu; Ying Mu; Wei Gao; Jianguo Ni; Ling Ye; Yanchun Tao; Journal of the American Chemical Society 129 (2007) 2236–2237; doi:10.1021/ja0671363

data_4109113
_publ_section_title
;
 Highly Active Half-Metallocene Chromium(III) Catalysts for Ethylene
 Polymerization Activated by Trialkylaluminum
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2236
_journal_page_last               2237
_journal_paper_doi               10.1021/ja0671363
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C31 H41 Cl Cr N O'
_chemical_formula_weight         531.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.435(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.117(4)
_cell_length_b                   11.470(4)
_cell_length_c                   20.571(8)
_cell_measurement_reflns_used    21962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.24
_cell_volume                     2968.5(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_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      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP diffractometer'
_diffrn_measurement_method       'Oscillation 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  0.1409
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+2.2407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                2748
_reflns_number_total             5215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0671363si20061005_063015.cif
_cod_data_source_block           gao
_cod_original_cell_volume        2968.4(18)
_cod_database_code               4109113