Achiral Lanthanide Alkyl Complexes Bearing N,O Multidentate Ligands. Synthesis and Catalysis of Highly Heteroselective Ring-Opening Polymerization ofrac-Lactide
Liu, Xinli; Shang, Xiaomin; Tang, Tao; Hu, Ninghai; Pei, Fengkui; Cui, Dongmei; Chen, Xuesi; Jing, Xiabin; Organometallics 26 (2007) 2747–; doi:10.1021/om0700359

data_4073054
_publ_section_title
;
 Achiral Lanthanide Alkyl Complexes Bearing N,O Multidentate Ligands.
 Synthesis and Catalysis of Highly Heteroselective Ring-Opening
 Polymerization ofrac-Lactide
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2747
_journal_paper_doi               10.1021/om0700359
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C45.5 H72.5 N2 O3 Si Y'
_chemical_formula_weight         812.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                85.358(3)
_cell_angle_beta                 85.947(3)
_cell_angle_gamma                74.225(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6989(15)
_cell_length_b                   15.599(3)
_cell_length_c                   16.787(3)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2432.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.1822
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13332
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             873
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0795
_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^)+(0.0865P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                4519
_reflns_number_total             8663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0700359si20070311_045755.cif
_cod_data_source_block           q165
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45.50 H72.50 N2 O3 Si Y'
_cod_database_code               4073054