Lewis acid fragmentation of a lithium aryloxide cage: generation of new heterometallic aluminium-lithium species
Mayte Munoz; Carmen Urbaneja; Manuel Temprado; Marta E. G. Mosquera; Tomas Cuenca; Chem.Commun. 47 (2011) 11757–11759; doi:10.1039/c1cc14577k

data_7106976
_publ_section_title
;
 Lewis acid fragmentation of a lithium aryloxide cage: generation of new
 heterometallic aluminium-lithium species
;
_journal_issue                   42
_journal_name_full               Chem.Commun.
_journal_page_first              11757
_journal_page_last               11759
_journal_paper_doi               10.1039/c1cc14577k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C48 H54 Li6 O18'
_chemical_formula_weight         960.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 111.669(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0342(9)
_cell_length_b                   16.482(3)
_cell_length_c                   12.6028(16)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      3.78
_cell_volume                     2323.1(6)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    0.0578
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52973
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.408
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0565P)^2^+1.4455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                3475
_reflns_number_total             5337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14577k.txt
_cod_data_source_block           1
_cod_original_cell_volume        2323.1(5)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7106976