DiscreteO-Lactate and β-Alkoxybutyrate Aluminum Pyridine‒Bis(naphtholate) Complexes: Models for Mechanistic Investigations in the Ring-Opening Polymerization of Lactides and β-Lactones
Klitzke, Joice S.; Roisnel, Thierry; Kirillov, Evgeny; Casagrande, Osvaldo de L.; Carpentier, Jean-François; Organometallics 33 (2014) 5693–; doi:10.1021/om401214q

data_4082852
_publ_section_title
;
 DiscreteO-Lactate and \b-Alkoxybutyrate Aluminum
 Pyridine--Bis(naphtholate) Complexes: Models for Mechanistic
 Investigations in the Ring-Opening Polymerization of Lactides and
 \b-Lactones
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5693
_journal_paper_doi               10.1021/om401214q
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C67 H54 Al N O5 Si2'
_chemical_formula_sum            'C67 H54 Al N O5 Si2'
_chemical_formula_weight         1036.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-12-09T15:46:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.358(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9683(8)
_cell_length_b                   28.3420(18)
_cell_length_c                   18.6572(11)
_cell_measurement_reflns_used    2211
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.35
_cell_measurement_theta_min      2.72
_cell_measurement_wavelength     0.71073
_cell_volume                     6469.7(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_unetI/netI     0.2375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58512
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         14711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.2685
_refine_ls_R_factor_gt           0.1623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.422
_refine_ls_wR_factor_ref         0.4568
_reflns_number_gt                5568
_reflns_number_total             14711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401214q_si_001.cif
_cod_data_source_block           complex4a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4082852