Synthesis and Structural Characterization of Various N,O,N-Chelated Aluminum and Gallium Complexes for the Efficient ROP of Cyclic Esters and Carbonates: How Do Aluminum and Gallium Derivatives Compare ?
Hild, Frédéric; Neehaul, Nirvana; Bier, Frédéric; Wirsum, Morgane; Gourlaouen, Christophe; Dagorne, Samuel; Organometallics 32 (2013) 587–; doi:10.1021/om3011068

data_4079965
_publ_section_title
;
 Synthesis and Structural Characterization of Various N,O,N-Chelated
 Aluminum and Gallium Complexes for the Efficient ROP of Cyclic Esters and
 Carbonates: How Do Aluminum and Gallium Derivatives Compare ?
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              587
_journal_paper_doi               10.1021/om3011068
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C19 H19 Al F6 N2 O6 S2, 1/2(C4 H8 O)'
_chemical_formula_sum            'C21 H23 Al F6 N2 O6.5 S2'
_chemical_formula_weight         612.51
_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                94.82(5)
_cell_angle_beta                 94.43(5)
_cell_angle_gamma                109.98(5)
_cell_formula_units_Z            2
_cell_length_a                   9.940(5)
_cell_length_b                   11.592(5)
_cell_length_c                   13.262(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1421.9(12)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20257
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                3596
_reflns_number_total             8239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3011068_si_002.cif
_cod_data_source_block           dag_ph2on2tf2alme
_cod_original_cell_volume        1421.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H23 Al F6 N2 O6.50 S2'
_cod_database_code               4079965