Crystal structure of bis(μ~2~-triphenylacetato-κ<i>O</i>:κ<i>O</i>')bis(diisobutylaluminium)
Vinogradov, Alexander A.; Minyaev, Mikhail E.; Lyssenko, Konstantin A.; Nifant'ev, Ilya E.; Acta Crystallographica Section E 75 (2019) 456–459; doi:10.1107/S2056989019003396

data_2242868
_publ_section_title
;
 Crystal structure of
 bis(\m~2~-triphenylacetato-\k<i>O</i>:\k<i>O</i>')bis(diisobutylaluminium)
;
_journal_coeditor_code           TX2010
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              456
_journal_page_last               459
_journal_paper_doi               10.1107/S2056989019003396
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Al2 (C4 H9)4 (C20 H15 O2)2]'
_chemical_formula_moiety         'C56 H66 Al2 O4'
_chemical_formula_sum            'C56 H66 Al2 O4'
_chemical_formula_weight         857.04
_chemical_name_systematic
;
Bis(\m~2~-triphenylacetato-\k<i>O</i>:\k<i>O</i>')bis(diisobutylaluminium)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2017/1
_cell_angle_alpha                108.7900(10)
_cell_angle_beta                 109.1430(10)
_cell_angle_gamma                91.8660(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2839(3)
_cell_length_b                   12.0281(4)
_cell_length_c                   12.5999(4)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.21
_cell_volume                     1243.25(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
APEX2 (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0163
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16191
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.810
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.4816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                6063
_reflns_number_total             7242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2010sup1.cif
_cod_data_source_block           global
_cod_database_code               2242868
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              51111
_shelx_res_checksum              39069