(<i>trans</i>-Cinnamaldehyde)tris(2,6-diphenylphenoxy)aluminium
Clegg, William; Elsegood, Mark R. J.; Snaith, Ronald; Deceased; Wheatley, Andrew E. H.; Acta Crystallographica Section E 59 (2003) m225–m227; doi:10.1107/S1600536803007141

data_2201817
_publ_section_title
;
 (<i>trans</i>-Cinnamaldehyde)tris(2,6-diphenylphenoxy)aluminium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m225
_journal_page_last               m227
_journal_paper_doi               10.1107/S1600536803007141
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Al (C18 H13 O1)3 (C9 H8 O1)]'
_chemical_formula_moiety         'C63 H47 Al O4'
_chemical_formula_sum            'C63 H47 Al O4'
_chemical_formula_weight         894.99
_chemical_name_systematic
;
(trans-Cinnamaldehyde)tris(2,6-diphenylphenoxy)aluminium
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   15.7741(10)
_cell_length_b                   15.7741(10)
_cell_length_c                   49.394(5)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      21.1
_cell_volume                     10643.7(14)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Stoe--Siemens four-circle'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            19969
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         67.57
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             4230
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.339
_refine_ls_abs_structure_details 'Flack (1983), 7342 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.000066(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1838
_refine_ls_number_reflns         19761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1038P)^2^+10.8079P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                11027
_reflns_number_total             19761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6257.cif
_cod_data_source_block           I
_cod_database_code               2201817
_cod_database_fobs_code          2201817