Bis{μ-4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[<i>N</i>-(2-oxidoethyl)iminodimethylene]diphenolato}dialuminium(III)
Hemmingson, Stephanie L.; Stevens, Alice J.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.; Acta Crystallographica Section E 66 (2010) m937–; doi:10.1107/S1600536810027212

data_2227035
_publ_section_title
;
 Bis{\m-4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[<i>N</i>-(2-oxidoethyl)iminodimethylene]diphenolato}dialuminium(III)
;
_journal_coeditor_code           PK2252
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m937
_journal_paper_doi               10.1107/S1600536810027212
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Al2 (C32 H48 N O3)2]'
_chemical_formula_moiety         'C64 H96 Al2 N2 O6'
_chemical_formula_sum            'C64 H96 Al2 N2 O6'
_chemical_formula_weight         1043.39
_chemical_name_systematic
;
Bis{\m-4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[<i>N</i>-(2-
oxidoethyl)iminodimethylene]diphenolato}dialuminium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.385(2)
_cell_length_b                   16.352(3)
_cell_length_c                   14.141(2)
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.44
_cell_volume                     3095.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42614
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         8485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0540P)^2^+0.1736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                5258
_reflns_number_total             8485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2252.cif
_cod_data_source_block           I
_cod_original_cell_volume        3095.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227035
_cod_database_fobs_code          2227035