Synthesis and Structure of Neutral and Cationic Aluminum Complexes Supported by BidentateO,P-Phosphinophenolate Ligands and Their Reactivity with Propylene Oxide and ε-Caprolactone
Haddad, Mansour; Laghzaoui, Mohamed; Welter, Richard; Dagorne, Samuel; Organometallics 28 (2009) 4584–; doi:10.1021/om9003362

data_4069647
_publ_section_title
;
 Synthesis and Structure of Neutral and Cationic Aluminum Complexes
 Supported by BidentateO,P-Phosphinophenolate Ligands and Their Reactivity
 with Propylene Oxide and \e-Caprolactone
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4584
_journal_paper_doi               10.1021/om9003362
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C46 H48 Al O2 P2, C19 H3 B F15'
_chemical_formula_sum            'C65 H51 Al B F15 O2 P2'
_chemical_formula_weight         1248.79
_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                85.330(6)
_cell_angle_beta                 78.030(7)
_cell_angle_gamma                83.360(5)
_cell_formula_units_Z            2
_cell_length_a                   12.811(2)
_cell_length_b                   15.182(2)
_cell_length_c                   15.739(3)
_cell_measurement_reflns_used    10667
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2969.3(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25595
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         17293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0632P)^2^+1.0069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                12734
_reflns_number_total             17293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9003362_si_002.cif
_cod_data_source_block           complex_7C
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069647