High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene
Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu; ACS Catalysis 1 (2011) 887–; doi:10.1021/cs200180x

data_4501455
_publ_section_title
;
 High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido
 Catalysts for the Isospecific Polymerization of Propylene
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              887
_journal_paper_doi               10.1021/cs200180x
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C41 H55 Hf N5 S'
_chemical_formula_weight         828.45
_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                 97.714(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.633(3)
_cell_length_b                   10.0494(16)
_cell_length_c                   22.504(3)
_cell_measurement_temperature    243(2)
_cell_volume                     3951.6(11)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25590
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.4951
_exptl_absorpt_correction_T_min  0.2513
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00054(9)
_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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+3.0171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                7518
_reflns_number_total             8838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs200180x_si_001.cif
_cod_data_source_block           aml1s10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3951.7(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4501455