Deactivation pathways of ethylene polymerization catalysts derived from titanium and zirconium 1,3-bis(furyl)-1,1,3,3-tetramethyldisilazide complexes.
Evans, Lloyd T. J.; Coles, Martyn P.; Geoffrey, F.; Cloke, N.; Hitchcock, Peter B.; Dalton transactions (Cambridge, England : 2003)  (2007) 2707–2717; doi:10.1039/b704625a

data_7005707
_publ_section_title
;
 Deactivation pathways of ethylene polymerization catalysts derived
 from titanium and zirconium
 1,3-bis(furyl)-1,1,3,3-tetramethyldisilazide complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2707
_journal_page_last               2717
_journal_paper_doi               10.1039/b704625a
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H44 Cl2 N2 O4 Si4 Zr'
_chemical_formula_sum            'C28 H44 Cl2 N2 O4 Si4 Zr'
_chemical_formula_weight         747.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-12-10T14:27:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.341(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2313(8)
_cell_length_b                   10.0263(4)
_cell_length_c                   19.8693(5)
_cell_measurement_reflns_used    20826
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.783
_cell_measurement_wavelength     0.71073
_cell_volume                     3642.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.60319E-2
_diffrn_orient_matrix_UB_12      0.899478E-1
_diffrn_orient_matrix_UB_13      0.232096E-1
_diffrn_orient_matrix_UB_21      0.406167E-1
_diffrn_orient_matrix_UB_22      0.213232E-1
_diffrn_orient_matrix_UB_23      -0.150482E-1
_diffrn_orient_matrix_UB_31      -0.376163E-1
_diffrn_orient_matrix_UB_32      0.374475E-1
_diffrn_orient_matrix_UB_33      -0.471802E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32034
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+3.8852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                4906
_reflns_number_total             7173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704625a.txt
_cod_data_source_block           (5b)-dec1904
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005707