(2,2-Dimethyl-α,α,α',α'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato-κ^2^<i>O</i>^4^,<i>O</i>^5^)ethyl(tetrahydrofuran-κ<i>O</i>)aluminium(III)
Chen, Chien-An; Wu, Kuo-Hui; Gau, Han-Mou; Acta Crystallographica Section E 63 (2007) m2665–m2666; doi:10.1107/S1600536807048052

data_2215839
_publ_section_title
(2,2-Dimethyl-\a,\a,\a',\a'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato-\k^2^<i>O</i>^4^,<i>O</i>^5^)ethyl(tetrahydrofuran-\k<i>O</i>)aluminium(III)
_journal_coeditor_code           CI2463
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2665
_journal_page_last               m2666
_journal_paper_doi               10.1107/S1600536807048052
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Al (C2 H5) (C31 H28 O4) (C4 H8 O)]'
_chemical_formula_moiety         'C37 H41 Al O5'
_chemical_formula_sum            'C37 H41 Al O5'
_chemical_formula_weight         592.68
_chemical_name_common            Al-TADDOLate
_chemical_name_systematic
;
(2,2-Dimethyl-\a,\a,\a',\a'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato-
\k^2^<i>O</i>^4^,<i>O</i>^5^)ethyl(tetrahydrofuran-\k<i>O</i>)aluminium(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6123(8)
_cell_length_b                   15.7991(13)
_cell_length_c                   21.4207(18)
_cell_measurement_reflns_used    6990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.564
_cell_measurement_theta_min      2.2975
_cell_volume                     3253.1(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18371
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0821P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2940
_reflns_number_total             3591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2463.cif
_cod_data_source_block           I
_cod_database_code               2215839
_cod_database_fobs_code          2215839