Heteroselective Polymerization ofrac-Lactide in the Presence of Dialkylgallium Alkoxides: The Effect of Lewis Base on Polymerization Stereoselectivity
Horeglad, Paweł; Kruk, Przemysław; Pécaut, Jacques; Organometallics 29 (2010) 3729–; doi:10.1021/om100110p

data_4065751
_publ_section_title
;
 Heteroselective Polymerization ofrac-Lactide in the Presence of
 Dialkylgallium Alkoxides: The Effect of Lewis Base on Polymerization
 Stereoselectivity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3729
_journal_paper_doi               10.1021/om100110p
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H26 Ga2 O6'
_chemical_formula_sum            'C12 H26 Ga2 O6'
_chemical_formula_weight         405.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.443(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.16603(18)
_cell_length_b                   16.0451(4)
_cell_length_c                   7.92429(17)
_cell_measurement_reflns_used    9057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4364
_cell_measurement_theta_min      3.6041
_cell_volume                     910.84(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details
;
  1 omega   -9.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2778   77.0000  150.0000 100

  2 omega   -9.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2778   77.0000  -90.0000 82

  3 omega   34.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2778  179.0000   30.0000 63

  4 omega  -53.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.8403   77.0000   30.0000 98

  5 omega  -19.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2778 -106.0000   30.0000 86

  6 omega   -9.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2778   77.0000   30.0000 100

  7 omega  -49.00   20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.8403   37.0000  150.0000 69

  8 omega  -49.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.8403   37.0000 -150.0000 99
;
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur,detector:Sapphire3'
_diffrn_measurement_method       '\w 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14132
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  0.3824
_exptl_absorpt_correction_T_min  0.1749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                4345
_reflns_number_total             5008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100110p_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     P_2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4065751