A New Aluminum Hydroxide Octamer, [Al8(OH)14(H2O)18](SO4)5.16H2O
William H. Casey; Marilyn M. Olmstead; Brian L. Phillips; Inorganic Chemistry 44 (2005) 4888–4890; doi:10.1021/ic050426k

data_4309215
_publ_section_title
;
A New Aluminum Hydroxide Octamer, [Al8(OH)14(H2O)18](SO4)5.16H2O
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4888
_journal_page_last               4890
_journal_paper_doi               10.1021/ic050426k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'Al8 H50 O32, 5(S O4), 16(H2 O)'
_chemical_formula_sum            'Al8 H82 O68 S5'
_chemical_formula_weight         1546.80
_chemical_name_common            '[Al8(OH)14(H2O)18](SO4)5.16H2O'
_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                99.585(6)
_cell_angle_beta                 102.932(6)
_cell_angle_gamma                110.311(6)
_cell_formula_units_Z            1
_cell_length_a                   9.236(3)
_cell_length_b                   11.994(4)
_cell_length_c                   14.694(5)
_cell_measurement_reflns_used    914
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.4
_cell_volume                     1433.7(8)
_computing_cell_refinement       'SAINT 7.16B (Bruker, 2005)'
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28060
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0546P)^2^+1.3001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                6957
_reflns_number_total             7924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050426ksi20050322_093623.cif
_cod_data_source_block           mn1731
_cod_original_formula_sum        'H82 Al8 O68 S5'
_cod_database_code               4309215