Synthesis and Characterization of Amine-Bridged Bis(phenolate)lanthanide Alkoxides and Their Application in the Controlled Polymerization of rac-Lactide and rac-β-Butyrolactone
Kun Nie; Lei Fang; Yingming Yao; Yong Zhang; Qi Shen; Yaorong Wang; Inorganic Chemistry 51 (2012) 11133–11143; doi:10.1021/ic301746c

data_4330738
_publ_contact_author_email       yaoym@suda.edu.cn
_publ_contact_author_fax         86-512-65880305
_publ_contact_author_name        'Dr. Yingming Yao'
_publ_contact_author_phone       86-512-65882806
_publ_section_title
;
 Synthesis and Characterization of Amine-Bridged Bis(phenolate)lanthanide
 Alkoxides and Their Application in the Controlled Polymerization of
 rac-Lactide and rac-\b-Butyrolactone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11133
_journal_page_last               11143
_journal_paper_doi               10.1021/ic301746c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C40 H64 F3 N2 O4 Sm'
_chemical_formula_sum            'C40 H64 F3 N2 O4 Sm'
_chemical_formula_weight         844.28
_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                77.981(15)
_cell_angle_beta                 89.348(18)
_cell_angle_gamma                76.359(14)
_cell_formula_units_Z            2
_cell_length_a                   10.891(3)
_cell_length_b                   11.800(3)
_cell_length_c                   17.306(5)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2112.3(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17873
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0832P)^2^+26.3456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2305
_reflns_number_gt                6184
_reflns_number_total             7813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301746c_si_001_4.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        2112.3(9)
_cod_database_code               4330738