Polymerization Catalysts with Cyclopentadienyl Ligands Ring-Fused to Pyrrole and Thiophene Heterocycles
John A. Ewen; Robert L. Jones; Michael J. Elder; Arnold L. Rheingold; Louise M. Liable-Sands; Journal of the American Chemical Society 120 (1998) 10786–10787; doi:10.1021/ja9823215

data_4116856
_publ_contact_author
;
     Dr. John A. Ewen
     Catalyst Research Corporation
     14311 Golf View Trail, Houston, Texas 77059
     USA
;
_publ_contact_author_email       jaewen@ghg.net
_publ_contact_author_fax         '+281 480 8494'
_publ_contact_author_phone       '+281 480 1899'
_publ_section_title
;
 Polymerization Catalysts with Cyclopentadienyl Ligands Ring-Fused to
 Pyrrole and Thiophene Heterocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10786
_journal_page_last               10787
_journal_paper_doi               10.1021/ja9823215
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C18 H18 Cl2 S2 Si Zr'
_chemical_formula_weight         488.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4343(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.6018(9)
_cell_length_b                   20.7340(6)
_cell_length_c                   11.6986(3)
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     7582.4(4)
_computing_cell_refinement       'Bruker SAINT'
_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      198(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
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_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0602
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               4116856