Controlled Synthesis of Novel Aryloxide Polynuclear Aluminum Species. Study of Their Catalytic Properties in Polymerization Processes†
Martínez, Gema; Pedrosa, Sergio; Tabernero, Vanessa; Mosquera, Marta E. G.; Cuenca, Tomás; Organometallics 27 (2008) 2300–; doi:10.1021/om800086a

data_4071287
_publ_section_title
;
 Controlled Synthesis of Novel Aryloxide Polynuclear Aluminum Species.
 Study of Their Catalytic Properties in Polymerization Processes&#x2020;
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2300
_journal_paper_doi               10.1021/om800086a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C20 H18 Al2 F12 O2'
_chemical_formula_weight         572.30
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.638(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9720(16)
_cell_length_b                   7.6787(10)
_cell_length_c                   17.488(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.531
_cell_measurement_theta_min      4.143
_cell_volume                     1337.7(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27149
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.014(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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0694P)^2^+0.9173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                1983
_reflns_number_total             3035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800086a-file003.cif
_cod_data_source_block           1
_cod_original_cell_volume        1337.7(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4071287