Significant Proximity and Cocatalyst Effects in Binuclear Catalysis for Olefin Polymerization
Li, Hongbo; Stern, Charlotte L.; Marks, Tobin J.; Macromolecules 38 (2005) 9015–; doi:10.1021/ma050959c

data_1506430
_publ_section_title
;
 Significant Proximity and Cocatalyst Effects in Binuclear Catalysis for
 Olefin Polymerization
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              9015
_journal_paper_doi               10.1021/ma050959c
_journal_volume                  38
_journal_year                    2005
_chemical_formula_sum            'C32 H35 Cl2 N Si Zr'
_chemical_formula_weight         623.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.8630(10)
_cell_angle_beta                 76.8560(10)
_cell_angle_gamma                87.0350(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5953(6)
_cell_length_b                   12.7328(8)
_cell_length_c                   13.3145(9)
_cell_measurement_temperature    153(2)
_cell_volume                     1348.20(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12742
_diffrn_reflns_theta_full        28.93
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.918
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     339
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                5262
_reflns_number_total             6377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma050959csi20050507_084946.cif
_cod_data_source_block           s48o1m
_cod_depositor_comments
;
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_sg_symbol_H-M      P-1
_cod_database_code               1506430