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_4068218
_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         'C43 H65 N4 O2 Si2 Y, 0.5(C6 H14)'
_chemical_formula_sum            'C46 H72 N4 O2 Si2 Y'
_chemical_formula_weight         858.17
_chemical_name_systematic
;
(2,6-diisopropyl-phenyl)-[(2-isopropyl-phenyl)-[6-(1H-pyrrol-2-yl)-
pyridin-2-yl]-methyl]-amine-bis(tethrahydrofurane)bis(dimethylsilyl)
amido-Yttrium(III)
;
_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                 117.44(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.120(2)
_cell_length_b                   21.592(2)
_cell_length_c                   20.208(1)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.225
_cell_measurement_theta_min      3.187
_cell_volume                     4693.4(13)
_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_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37760
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.5554
_exptl_absorpt_correction_T_min  0.5019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2000)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0574P)^2^+5.4246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                6352
_reflns_number_total             10727
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om201251g_si_001.cif
_cod_data_source_block           gangy
_cod_original_cell_volume        4693.5(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4068218