New (Anilidomethyl)pyridine Titanium(IV) and Zirconium(IV) Catalyst Precursors for the Highly Chemo- and Stereoselectivecis-1,4-Polymerization of 1,3-Butadiene
Annunziata, Liana; Pragliola, Stefania; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio; Macromolecules 44 (2011) 1934–; doi:10.1021/ma1028455

data_1501783
_publ_section_title
;
 New (Anilidomethyl)pyridine Titanium(IV) and Zirconium(IV) Catalyst
 Precursors for the Highly Chemo- and
 Stereoselectivecis-1,4-Polymerization of 1,3-Butadiene
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              1934
_journal_paper_doi               10.1021/ma1028455
_journal_volume                  44
_journal_year                    2011
_chemical_formula_moiety         'C20 H32 N5 Ti'
_chemical_formula_sum            'C20 H32 N5 Ti'
_chemical_formula_weight         390.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.326(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.614(7)
_cell_length_b                   10.374(5)
_cell_length_c                   15.394(8)
_cell_measurement_temperature    100(1)
_cell_volume                     2151.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16599
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0888
_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^)+(0.1120P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                3010
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma1028455_si_001.cif
_cod_data_source_block           ti_nme8
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1501783