Mechanism of Isotactic Polypropylene Formation withC1-Symmetric Metallocene Catalysts
Miller, Stephen A.; Bercaw, John E.; Organometallics 25 (2006) 3576–; doi:10.1021/om050841k

data_4074733
_publ_section_title
;
 Mechanism of Isotactic Polypropylene Formation withC1-Symmetric
 Metallocene Catalysts
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3576
_journal_paper_doi               10.1021/om050841k
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C26 H28 Cl2 Zr, 0.204(C6 H6)'
_chemical_formula_sum            'C27.22 H29.22 Cl2 Zr'
_chemical_formula_weight         518.57
_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                61.037(14)
_cell_angle_beta                 81.471(14)
_cell_angle_gamma                78.713(15)
_cell_formula_units_Z            4
_cell_length_a                   9.286(3)
_cell_length_b                   17.711(6)
_cell_length_c                   17.903(6)
_cell_measurement_reflns_used    272
_cell_measurement_temperature    98
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      2.3
_cell_volume                     2521.4(15)
_computing_cell_refinement       'Bruker SAINT v6.02'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.02'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL v5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker SMART 1000 ccd'
_diffrn_measurement_method       '\W scans at 6 fixed \f values'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.8639
_diffrn_reflns_av_sigmaI/netI    8.3157
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37091
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        'Within counting statistics'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dichroic red - pale red'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
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_refine_diff_density_max         0.829
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         11631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.6696
_refine_ls_R_factor_gt           0.1142
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.3262
_reflns_number_gt                1133
_reflns_number_total             11631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050841ksi20050929_071833.cif
_cod_data_source_block           sam158
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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        2521.2(13)
_cod_database_code               4074733