Synthesis, Reactivity, and Characterization of Amine Bis(phenolate) Lanthanide Complexes and Their Application in the Polymerization ofε-Caprolactone
Yao, Yingming; Ma, Mengtao; Xu, Xiaoping; Zhang, Yong; Shen, Qi; Wong, Wing-Tak; Organometallics 24 (2005) 4014–; doi:10.1021/om050296n

data_4075926
_publ_section_title
;
 Synthesis, Reactivity, and Characterization of Amine Bis(phenolate)
 Lanthanide Complexes and Their Application in the Polymerization
 of\e-Caprolactone
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4014
_journal_paper_doi               10.1021/om050296n
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C38 H62 Cl Er N2 O3, 0.75(C7 H8)'
_chemical_formula_sum            'C43.25 H68 Cl Er N2 O3'
_chemical_formula_weight         866.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.8470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.036(3)
_cell_length_b                   14.6408(7)
_cell_length_c                   36.156(3)
_cell_measurement_reflns_used    32446
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     17636(2)
_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      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            89420
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7208
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         20113
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+69.9542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                17930
_reflns_number_total             20113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050296nsi20050418_091512.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        17636.2(19)
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               4075926