Silsesquioxane-bonded zirconocene complexes; soluble models for silica-tethered olefin polymerization catalysts
Severn, John R.; Duchateau, Robbert; van Santen, Rutger A.; Ellis, Dianne D.; Spek, Anthony L.; Yap, Glenn P. A.; Dalton Transactions  (2003) 2293–; doi:10.1039/b300698k

data_7008880
_publ_section_title
;
 Silsesquioxane-bonded zirconocene complexes; soluble models for
 silica-tethered olefin polymerization catalysts
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2293
_journal_paper_doi               10.1039/b300698k
_journal_year                    2003
_chemical_formula_moiety         'C60 H94 Cl2 O12 Si10 Zr, 2.5(C H2 Cl2)'
_chemical_formula_sum            'C62.5 H99 Cl7 O12 Si10 Zr'
_chemical_formula_weight         1662.71
_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           SHELXL-97
_cell_angle_alpha                86.0297(17)
_cell_angle_beta                 83.156(2)
_cell_angle_gamma                77.2346(18)
_cell_formula_units_Z            2
_cell_length_a                   11.3551(4)
_cell_length_b                   18.1661(7)
_cell_length_c                   19.8473(8)
_cell_measurement_temperature    150(2)
_cell_volume                     3960.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         13918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0443P)^2^+4.2876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                9162
_reflns_number_total             13918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            201605_201607.txt
_cod_data_source_block           6b
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H99 Cl7 O12 Si10 Zr'
_cod_database_code               7008880