Synthesis and Structural Studies of Heterobimetallic Alkoxide Complexes Supported by Bis(phenolate) Ligands: Efficient Catalysts for Ring-Opening Polymerization ofl-Lactide
Hsuan-Ying Chen; Mei-Yu Liu; Alekha Kumar Sutar; Chu-Chieh Lin; Inorganic Chemistry 49 (2010) 665–674; doi:10.1021/ic901938e

data_4314564
_publ_section_title
;
 Synthesis and Structural Studies of Heterobimetallic Alkoxide Complexes
 Supported by Bis(phenolate) Ligands: Efficient Catalysts for Ring-Opening
 Polymerization ofl-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              665
_journal_page_last               674
_journal_paper_doi               10.1021/ic901938e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C47 H81 Li O7 Ti'
_chemical_formula_sum            'C47 H81 Li O7 Ti'
_chemical_formula_weight         812.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.553(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.401(2)
_cell_length_b                   24.611(5)
_cell_length_c                   19.925(4)
_cell_measurement_reflns_used    5415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.551
_cell_measurement_theta_min      2.336
_cell_volume                     5098.5(18)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28770
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2213
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0838
_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^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                4716
_reflns_number_total             10061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901938e_si_002.cif
_cod_data_source_block           litim
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5098.4(18)
_cod_database_code               4314564