Anilidopyridyl-Pyrrolide and Anilidopyridyl-Indolide Group 3 Metal Complexes: Highly Active Initiators for the Ring-Opening Polymerization ofrac-Lactide
Li, Gang; Lamberti, Marina; Mazzeo, Mina; Pappalardo, Daniela; Roviello, Giuseppina; Pellecchia, Claudio; Organometallics 31 (2012) 1180–; doi:10.1021/om201251g

data_4068219
_publ_section_title
;
 Anilidopyridyl-Pyrrolide and Anilidopyridyl-Indolide Group 3 Metal
 Complexes: Highly Active Initiators for the Ring-Opening Polymerization
 ofrac-Lactide
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1180
_journal_paper_doi               10.1021/om201251g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C39 H57 N4 O Sc Si2'
_chemical_formula_sum            'C39 H57 N4 O Sc Si2'
_chemical_formula_weight         699.03
_chemical_name_systematic
;
(2,6-diisopropyl-phenyl)-[(2-isopropyl-phenyl)-[6-(1H-pyrrol-2-yl)-
pyridin-2-yl]-methyl]-amine-tethrahydrofurane-bis(dimethylsilyl)
amido-Scandium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.993(8)
_cell_angle_beta                 89.474(9)
_cell_angle_gamma                84.360(9)
_cell_formula_units_Z            2
_cell_length_a                   11.1950(15)
_cell_length_b                   13.5460(13)
_cell_length_c                   13.6660(9)
_cell_measurement_reflns_used    191
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.708
_cell_measurement_theta_min      3.945
_cell_volume                     1949.4(4)
_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      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33262
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.9195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0245P)^2^+5.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                5536
_reflns_number_total             8912
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om201251g_si_001.cif
_cod_data_source_block           scandio
_cod_original_cell_volume        1949.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068219