Synthesis and Characterization of Lanthanide Amides Bearing Aminophenoxy Ligands and Their Catalytic Activity for the Polymerization of Lactides
Zhang, Jie; Qiu, Jinshui; Yao, Yingming; Zhang, Yong; Wang, Yaorong; Shen, Qi; Organometallics 31 (2012) 3138–; doi:10.1021/om300036a

data_4078018
_publ_section_title
;
 Synthesis and Characterization of Lanthanide Amides Bearing Aminophenoxy
 Ligands and Their Catalytic Activity for the Polymerization of Lactides
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3138
_journal_paper_doi               10.1021/om300036a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C92 H126 N4 Nd2 O4, 2(C7 H8)'
_chemical_formula_sum            'C106 H142 N4 Nd2 O4'
_chemical_formula_weight         1824.72
_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                88.044(5)
_cell_angle_beta                 82.648(5)
_cell_angle_gamma                88.124(5)
_cell_formula_units_Z            1
_cell_length_a                   11.9744(10)
_cell_length_b                   13.1231(11)
_cell_length_c                   15.3787(14)
_cell_measurement_reflns_used    11395
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2394.4(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 0.994
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19745
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.820
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8858
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0633P)^2^+4.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                7630
_reflns_number_total             8858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300036a_si_001.cif
_cod_data_source_block           complex2
_cod_database_code               4078018