Synthesis, Characterization, and Catalysis of Mixed-Ligand Lithium Aggregates, Excellent Initiators for the Ring-Opening Polymerization of l-Lactide
Bao-Tsan Ko; Chu-Chieh Lin; Journal of the American Chemical Society 123 (2001) 7973–7977; doi:10.1021/ja010604i

data_4115652
_publ_section_title
;
 Synthesis, Characterization, and Catalysis of Mixed-Ligand Lithium
 Aggregates, Excellent Initiators for the Ring-Opening Polymerization of
 l-Lactide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7973
_journal_page_last               7977
_journal_paper_doi               10.1021/ja010604i
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C72 H107 Li6 O5'
_chemical_formula_weight         1094.22
_chemical_name_systematic
; 
 ? 
;
_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                72.9940(10)
_cell_angle_beta                 72.148(2)
_cell_angle_gamma                69.4760(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4314(10)
_cell_length_b                   14.9036(11)
_cell_length_c                   19.5363(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3664.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19437
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_F_000             1194
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          1.414
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                5508
_reflns_number_total             12862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja010604i_1.cif
_cod_data_source_block           kb39m
_cod_database_code               4115652