Improving the Behavior of Bis(phenoxyamine) Group 4 Metal Catalysts for Controlled Alkene Polymerization
Cipullo, Roberta; Busico, Vincenzo; Fraldi, Natascia; Pellecchia, Roberta; Talarico, Giovanni; Macromolecules 42 (2009) 3869–; doi:10.1021/ma9006957

data_1513290
_publ_section_title
;
 Improving the Behavior of Bis(phenoxyamine) Group 4 Metal Catalysts for
 Controlled Alkene Polymerization
;
_journal_issue                   12
_journal_name_full               Macromolecules
_journal_page_first              3869
_journal_paper_doi               10.1021/ma9006957
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C46 H60 Hf N2 O2, C3.5'
_chemical_formula_sum            'C49 H60 Hf N2 O2'
_chemical_formula_weight         893.48
_chemical_name_systematic
;
NN'bis(3cyclohexyl5methyl)NN'dimethylethylendiaminohafniumdibenzyl
;
_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                 123.95
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.725
_cell_length_b                   15.782
_cell_length_c                   21.611
_cell_measurement_reflns_used    274
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.375
_cell_measurement_theta_min      3.947
_cell_volume                     4448.946
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1529
_diffrn_reflns_av_sigmaI/netI    0.1488
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42561
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.7965
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS(Bruker 2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9979
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0593
_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^)+(0.1158P)^2^+1.7106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                4469
_reflns_number_total             9979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma9006957sup1.cif
_cod_data_source_block           afnio
_cod_original_cell_volume        4448.8
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1513290