Six-coordinate aluminium cations: characterization, catalysis, and theory
Miguel-Angel Munoz-Hernandez; Michael L. McKee; Timothy S. Keizer; Burl C. Yearwood; David A. Atwood; J. Chem. Soc., Dalton Trans.  (2002) 410–414; doi:10.1039/b106003c

data_7010969
_publ_section_title
;
 Six-coordinate aluminium cations: characterization, catalysis, and
 theory
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              410
_journal_page_last               414
_journal_paper_doi               10.1039/b106003c
_journal_year                    2002
_chemical_formula_sum            'C69 H92 Al B N2 O5'
_chemical_formula_weight         1067.24
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.915(3)
_cell_length_b                   14.267(3)
_cell_length_c                   34.426(7)
_cell_measurement_temperature    298(2)
_cell_volume                     6343(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24812
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_refine_diff_density_max         .232
_refine_diff_density_min         -.238
_refine_diff_density_rms         .048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     707
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+2.9074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                7015
_reflns_number_total             8245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106003c.txt
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               7010969