Isotactic-Specific Polymerization of Propene by aCs-Symmetric Zirconium(IV) Complex Bearing a Dianionic Tridentate [−NNN−] Amidomethylpyrrolidepyridine Ligand
Annunziata, Liana; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio; Macromolecules 42 (2009) 5572–; doi:10.1021/ma900883t

data_1513291
_publ_section_title
;
 Isotactic-Specific Polymerization of Propene by aCs-Symmetric
 Zirconium(IV) Complex Bearing a Dianionic Tridentate
 [&#x2212;NNN&#x2212;] Amidomethylpyrrolidepyridine Ligand
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5572
_journal_paper_doi               10.1021/ma900883t
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C26 H37 N5 Zr'
_chemical_formula_sum            'C26 H37 N5 Zr'
_chemical_formula_weight         510.83
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.766(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.750(5)
_cell_length_b                   14.075(4)
_cell_length_c                   19.824(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5226(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_sigmaI/netI    0.2059
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19488
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+3.8754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                2849
_reflns_number_total             6189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma900883tsup1.cif
_cod_data_source_block           p43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1513291