Bis(phenoxyimine)zirconium and -titanium Catalysts Affording Prevailingly Syndiotactic Polypropylenes via Opposite Modes of Monomer Insertion†
Lamberti, Marina; Gliubizzi, Rocco; Mazzeo, Mina; Tedesco, Consiglia; Pellecchia, Claudio; Macromolecules 37 (2004) 276–; doi:10.1021/ma035120g

data_1506851
_publ_contact_author
; Claudio Pellecchia                       
  Dipartimento di Chimica
  Univ. di Salerno
  via S. Allende                                     
  I-84081 Baronissi (SA)                   
  ITALY                                  
;
_publ_section_title
;
 Bis(phenoxyimine)zirconium and -titanium Catalysts Affording Prevailingly
 Syndiotactic Polypropylenes via Opposite Modes of Monomer
 Insertion&#x2020;
;
_journal_issue                   2
_journal_name_full               Macromolecules
_journal_page_first              276
_journal_paper_doi               10.1021/ma035120g
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C28 H14 Cl2 F10 N2 O2 Zr'
_chemical_formula_weight         762.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 110.651(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.100(3)
_cell_length_b                   16.206(3)
_cell_length_c                   14.737(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2927.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8532
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.653
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.479
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                4166
_reflns_number_total             8532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma035120gsi20030801_124811.cif
_cod_data_source_block           micoe7n
_cod_original_cell_volume        2927.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1506851