MIL-96, a porous aluminum trimesate 3D structure constructed from a hexagonal network of 18-membered rings and mu3-oxo-centered trinuclear units.
Loiseau, Thierry; Lecroq, Ludovic; Volkringer, Christophe; Marrot, Jérôme; Férey, Gérard; Haouas, Mohamed; Taulelle, Francis; Bourrelly, Sandrine; Llewellyn, Philip L; Latroche, Michel; Journal of the American Chemical Society 128 (2006) 10223–10230; doi:10.1021/ja0621086

data_4101551
_publ_section_title
;
 MIL-96, a porous aluminum trimesate 3D structure constructed from a
 hexagonal network of 18-membered rings and mu3-oxo-centered trinuclear
 units.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10223
_journal_page_last               10230
_journal_paper_doi               10.1021/ja0621086
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C6 H2 Al1.56 O7.33'
_chemical_formula_weight         233.38
_chemical_name_common            'MIL-96 (Al)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   14.2074(2)
_cell_length_b                   14.2074(2)
_cell_length_c                   31.2302(9)
_cell_measurement_temperature    293(2)
_cell_volume                     5459.27(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            65893
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.219
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0509
_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^)+(0.1187P)^2^+3.5760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                1473
_reflns_number_total             1858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0621086si20060407_050628.cif
_cod_data_source_block           MIL96
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4101551