Synthesis and Characterization of Salalen Lanthanide Complexes and Their Application in the Polymerization ofrac-Lactide
Nie, Kun; Gu, Weikai; Yao, Yingming; Zhang, Yong; Shen, Qi; Organometallics 32 (2013) 2608–; doi:10.1021/om4001023

data_4080702
_publ_section_title
;
 Synthesis and Characterization of Salalen Lanthanide Complexes and Their
 Application in the Polymerization ofrac-Lactide
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2608
_journal_paper_doi               10.1021/om4001023
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C43 H76 N3 Nd O3 Si2'
_chemical_formula_sum            'C43 H76 N3 Nd O3 Si2'
_chemical_formula_weight         883.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.765(4)
_cell_angle_beta                 107.678(4)
_cell_angle_gamma                113.817(6)
_cell_formula_units_Z            2
_cell_length_a                   13.766(6)
_cell_length_b                   13.982(5)
_cell_length_c                   15.195(6)
_cell_measurement_reflns_used    11432
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2419.1(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.6543
_exptl_absorpt_correction_T_min  0.3903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             934
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8476
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0659P)^2^+4.1095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                6620
_reflns_number_total             8476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4001023_si_001.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        2419.1(16)
_cod_database_code               4080702