Rotating Benzyl Substituent inansa-Bis(indenyl)zirconocenes Controls Propene Polymerization
Puranen, Arto; Linnolahti, Mikko; Piel, Tanja; Elo, Pertti; Mutikainen, Ilpo; Pakkanen, Tapani; Löfgren, Barbro; Aitola, Erkki; Seppälä, Jukka; Leskelä, Markku; Repo, Timo; Organometallics 29 (2010) 4018–; doi:10.1021/om9009262

data_4067406
_publ_section_title
;
 Rotating Benzyl Substituent inansa-Bis(indenyl)zirconocenes Controls
 Propene Polymerization
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4018
_journal_paper_doi               10.1021/om9009262
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H28 Cl2 Si Zr'
_chemical_formula_sum            'C32 H28 Cl2 Si Zr'
_chemical_formula_weight         602.75
_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                95.893(3)
_cell_angle_beta                 106.903(3)
_cell_angle_gamma                112.388(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5424(7)
_cell_length_b                   11.2813(8)
_cell_length_c                   13.1506(10)
_cell_measurement_reflns_used    2.55
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      148
_cell_measurement_theta_min      15.78
_cell_volume                     1342.80(18)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  kappaCCD
_diffrn_measurement_method       CCD
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11917
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+3.8718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                3739
_reflns_number_total             4681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9009262_si_001.cif
_cod_data_source_block           arpu1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1342.80(17)
_cod_database_code               4067406