Synthesis, structure, and ethene polymerisation catalysis of 1- or 2-silyl substituted bis[indenyl]zirconium(IV) dichlorides.
Möller, Andreas C; Heyn, Richard H.; Blom, Richard; Swang, Ole; Görbitz, Carl Henrik; Kopf, Jürgen; Dalton transactions (Cambridge, England : 2003)  (2004) 1578–1589; doi:10.1039/b400505h

data_7014044
_publ_section_title
;
 Synthesis, structure, and ethene polymerisation catalysis of 1- or
 2-silyl substituted bis[indenyl]zirconium(IV) dichlorides.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1578
_journal_page_last               1589
_journal_paper_doi               10.1039/b400505h
_journal_year                    2004
_chemical_absolute_configuration racemate
_chemical_compound_source        synthesis
_chemical_formula_sum            'C22 H26 Cl2 Si2 Zr'
_chemical_formula_weight         508.73
_chemical_name_common            Zr-metallorganic
_chemical_name_systematic
;
Zr-metallorganic
;
_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                 98.783(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6354(1)
_cell_length_b                   13.4550(2)
_cell_length_c                   16.3064(1)
_cell_measurement_reflns_used    7490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      2.9
_cell_volume                     2306.07(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.6\% \w rotation'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44638
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         45.01
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         'not applicable to area detectors'
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.101
_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     252
_refine_ls_number_reflns         18142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.2286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                12448
_reflns_number_total             18142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400505h.txt
_cod_data_source_block           rh
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014044