The [2 + 4] Diels-Alder Cycloadditon Product of a Probable Dialuminene, Ar'AlAlAr' (Ar' = C6H3- 2,6-Dipp2; Dipp = C6H3-2,6-Pri2), with Toluene
Robert J. Wright; Andrew D. Phillips; Philip P. Power; Journal of the American Chemical Society 125 (2003) 10784–10785; doi:10.1021/ja034478p

data_4114126
_publ_section_title
;
 The [2 + 4] Diels-Alder Cycloadditon Product of a Probable Dialuminene,
 Ar'AlAlAr' (Ar' = C6H3- 2,6-Dipp2; Dipp = C6H3-2,6-Pri2), with Toluene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10784
_journal_page_last               10785
_journal_paper_doi               10.1021/ja034478p
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C81 H98 Al2'
_chemical_formula_weight         1125.55
_chemical_melting_point          377(2)
_chemical_name_common            (Dipp*Al)2C7H8.2C7H8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                106.645(3)
_cell_angle_beta                 107.171(4)
_cell_angle_gamma                91.862(5)
_cell_formula_units_Z            2
_cell_length_a                   13.9134(15)
_cell_length_b                   13.9628(18)
_cell_length_c                   19.057(2)
_cell_measurement_reflns_used    967
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.2815
_cell_measurement_theta_min      2.219
_cell_volume                     3361.2(7)
_computing_cell_refinement       'Bruker SAINT 6.33B (Bruker 2002)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker 2001)'
_computing_data_reduction        'Bruker SAINT 6.33B (Bruker 2002)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34038
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time
;
frames measured at beginning and end of data collection 
;
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.04 (Sheldrick 2002)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0487P)^2^+1.5064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                10326
_reflns_number_total             13096
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            ja034478psi20030203_080656.cif
_cod_data_source_block           adp115
_cod_original_cell_volume        3361.1(7)
_cod_database_code               4114126