(Butadiene)metallocene/B(C6F5)3 Pathway to Catalyst Systems for Stereoselective Methyl Methacrylate Polymerization: Evidence for an Anion Dependent Metallocene Catalyzed Polymerization Process
Joachim W. Strauch; Jean-Luc Fauré; Stéphane Bredeau; Cun Wang; Gerald Kehr; Roland Fröhlich; Heinrich Luftmann; Gerhard Erker; Journal of the American Chemical Society 126 (2004) 2089–2104; doi:10.1021/ja035739y

data_4112249
_publ_section_title
;
 (Butadiene)metallocene/B(C6F5)3 Pathway to Catalyst Systems for
 Stereoselective Methyl Methacrylate Polymerization: Evidence for an Anion
 Dependent Metallocene Catalyzed Polymerization Process
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2089
_journal_page_last               2104
_journal_paper_doi               10.1021/ja035739y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C15 H20 Cl2 Si Zr'
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                73.36(1)
_cell_angle_beta                 77.47(1)
_cell_angle_gamma                68.24(1)
_cell_formula_units_Z            2
_cell_length_a                   7.946(1)
_cell_length_b                   9.841(1)
_cell_length_c                   12.337(1)
_cell_measurement_temperature    198(2)
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_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinwoski & Minor, 1997)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_number            9237
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_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8627
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         0.339
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_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0082P)^2^+0.4866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3279
_reflns_number_total             4025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035739ysi20030422_120240.cif
_cod_data_source_block           erk1567
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'trcilinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        851.77(15)
_cod_database_code               4112249