The amido-bridged zirconocene's reactivity and catalytic behavior for ethylene polymerization.
Wang, Cun; van Meurs, Martin; Stubbs, Ludger P.; Tay, Boon-Ying; Tan, Xiang-Jie; Aitipamula, Srinivasulu; Chacko, Jacob; Luo, He-Kuan; Wong, Pui-Kwan; Ye, Suming; Dalton transactions (Cambridge, England : 2003) 39 (2010) 807–814; doi:10.1039/b914458g

data_7024302
_publ_section_title
;
 The amido-bridged zirconocene's reactivity and catalytic behavior for
 ethylene polymerization.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              807
_journal_page_last               814
_journal_paper_doi               10.1039/b914458g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C53 H43 B F20 N2 Si4 Zr2'
_chemical_formula_weight         1393.50
_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           'by Crystalclear-SM 1.4.0 r3'
_cell_angle_alpha                100.12(3)
_cell_angle_beta                 103.26(3)
_cell_angle_gamma                111.69(3)
_cell_formula_units_Z            2
_cell_length_a                   12.554(3)
_cell_length_b                   15.672(3)
_cell_length_c                   16.284(3)
_cell_measurement_reflns_used    8375
_cell_measurement_temperature    110.15(2)
_cell_measurement_theta_max      31.3735
_cell_measurement_theta_min      1.7969
_cell_volume                     2774.8(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      110.15(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Saturn70 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18307
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         13522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1835P)^2^+3.0145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2743
_reflns_number_gt                12146
_reflns_number_total             13522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914458g.txt
_cod_data_source_block           cun155
_cod_original_cell_volume        2774.8(10)
_cod_database_code               7024302