A Fully Integrated High-Throughput Screening Methodology for the Discovery of New Polyolefin Catalysts: Discovery of a New Class of High Temperature Single-Site Group (IV) Copolymerization Catalysts
Thomas R. Boussie; Gary M. Diamond; Christopher Goh; Keith A. Hall; Anne M. LaPointe; Margarete Leclerc; Cheryl Lund; Vince Murphy; James A. W. Shoemaker; Ursula Tracht; Howard Turner; Jessica Zhang; Tetsuo Uno; Robert K. Rosen; James C. Stevens; Journal of the American Chemical Society 125 (2003) 4306–4317; doi:10.1021/ja020868k

data_4113614
_publ_section_title
;
 A Fully Integrated High-Throughput Screening Methodology for the
 Discovery of New Polyolefin Catalysts: Discovery of a New Class of High
 Temperature Single-Site Group (IV) Copolymerization Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4306
_journal_page_last               4317
_journal_paper_doi               10.1021/ja020868k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C37 H39 Hf N O'
_chemical_formula_weight         692.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.005(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.105(3)
_cell_length_b                   18.621(3)
_cell_length_c                   20.437(3)
_cell_measurement_temperature    238(2)
_cell_volume                     6388.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      238(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43038
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_T_max  0.5587
_exptl_absorpt_correction_T_min  0.4382
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.137
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                11002
_reflns_number_total             14510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020868k.cif
_cod_data_source_block           vs10
_cod_original_cell_volume        6388.0(17)
_cod_database_code               4113614