Rare earth metal bis(silylamide) complexes bearing pyridyl-functionalized indenyl ligand: synthesis, structure and performance in the living polymerization of L-lactide and rac-lactide.
Wang, Yibin; Lei, Yinlin; Chi, Shuhui; Luo, Yunjie; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1862–1871; doi:10.1039/c2dt32083e

data_7022231
_publ_section_title
;
 Rare earth metal bis(silylamide) complexes bearing pyridyl-functionalized
 indenyl ligand: synthesis, structure and performance in the living
 polymerization of L-lactide and rac-lactide.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1862
_journal_page_last               1871
_journal_paper_doi               10.1039/c2dt32083e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C40 H50 La N3 Si2, C6 H14'
_chemical_formula_sum            'C46 H64 La N3 Si2'
_chemical_formula_weight         854.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 114.872(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.005(2)
_cell_length_b                   15.948(3)
_cell_length_c                   13.217(3)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2295.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22001
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.042(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0359P)^2^+0.1922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                7689
_reflns_number_total             8268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32083e.txt
_cod_data_source_block           shelxl5
_cod_original_cell_volume        2295.7(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7022231