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_4066113
_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 Y, C7 H8'
_chemical_formula_sum            'C49 H79 N2 O3 Si Y'
_chemical_formula_weight         861.14
_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                 90.627(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.688(7)
_cell_length_b                   11.356(5)
_cell_length_c                   26.146(11)
_cell_measurement_reflns_used    16263
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4955(4)
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19017
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0959
_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^)+(0.0519P)^2^+7.3618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                6739
_reflns_number_total             9081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100298z_si_001.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        4954(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4066113