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_4071289
_publ_section_title
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 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            'C54 H36 Al4 F36 O6'
_chemical_formula_weight         1572.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.248(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.285(4)
_cell_length_b                   12.598(3)
_cell_length_c                   30.701(6)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    200
_cell_measurement_theta_max      16.455
_cell_measurement_theta_min      3.285
_cell_volume                     6685(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60568
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.553
_exptl_crystal_size_mid          0.478
_exptl_crystal_size_min          0.372
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0055(5)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         11709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0852P)^2^+14.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                7725
_reflns_number_total             11709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800086a-file003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        6686(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4071289