New Aluminate with a Tetrahedral Structure Closely Related to the C84 Fullerene
S. Boudin; B. Mellenne; R. Retoux; M. Hervieu; B. Raveau; Inorganic Chemistry 43 (2004) 5954–5960; doi:10.1021/ic049679o

data_4311624
_publ_section_title
;
 New Aluminate with a Tetrahedral Structure Closely Related to the C84
 Fullerene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5954
_journal_page_last               5960
_journal_paper_doi               10.1021/ic049679o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'Al192 Bi97.05 O565.18 Sr132'
_chemical_formula_sum            'Al192 Bi97.05 O565.18 Sr132'
_chemical_formula_weight         46070.39
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_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            1
_cell_length_a                   25.090(6)
_cell_length_b                   25.090(6)
_cell_length_c                   25.090(6)
_cell_measurement_temperature    293(2)
_cell_volume                     15794(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device_type  'CCD camera'
_diffrn_measurement_method       'phi and omega 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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8153
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         5.81
_exptl_absorpt_coefficient_mu    38.34
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'corrected with JANA2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.844
_exptl_crystal_description       platelet
_exptl_crystal_F_000             20087
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.16
_refine_diff_density_min         -1.39
_refine_diff_density_rms         0.28
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 894 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       0.0000038(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                1305
_reflns_number_total             2080
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ic049679osi20040312_044947.cif
_cod_data_source_block           sr33bi24.25Al48O141.375
_cod_database_code               4311624