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_7008881
_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         'C52 H82 O12 Si8 Sn, 0.25(C6 H14)'
_chemical_formula_sum            'C53.5 H85.5 O12 Si8 Sn'
_chemical_formula_weight         1264.15
_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                 94.0678(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9320(3)
_cell_length_b                   17.9730(4)
_cell_length_c                   32.0160(7)
_cell_measurement_temperature    150(2)
_cell_volume                     6274.7(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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  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  0.0606
_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       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            55788
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2658
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.100
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         21590
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0715P)^2^+27.5450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                18097
_reflns_number_total             21590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            201605_201607.txt
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7008881