Lanthanide Alkyl Complexes Supported by a Piperazidine-Bridged Bis(phenolato) Ligand: Synthesis, Structural Characterization, and Catalysis for the Polymerization ofl-Lactide andrac-Lactide
Luo, Yunjie; Li, Wenyi; Lin, Dan; Yao, Yingming; Zhang, Yong; Shen, Qi; Organometallics 29 (2010) 3507–; doi:10.1021/om100298z

data_4066115
_publ_section_title
;
 Lanthanide Alkyl Complexes Supported by a Piperazidine-Bridged
 Bis(phenolato) Ligand: Synthesis, Structural Characterization, and
 Catalysis for the Polymerization ofl-Lactide andrac-Lactide
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3507
_journal_paper_doi               10.1021/om100298z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C42 H71 N2 O3 Si Yb, 2(C7 H8)'
_chemical_formula_sum            'C56 H87 N2 O3 Si Yb'
_chemical_formula_weight         1037.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 96.864(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.676(2)
_cell_length_b                   15.924(2)
_cell_length_c                   24.664(3)
_cell_measurement_reflns_used    21309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     5722.7(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53743
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10466
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0913
_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^)+(0.0661P)^2^+21.2100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                8313
_reflns_number_total             10466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100298z_si_001.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        5722.6(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4066115