Crystal Structure of [Al~4~(OH)~6~(H~2~O)~12~][Al(H~2~O)~6~]~2~Br~12~: A New Polyaluminum Compound
Zhong Sun; Hui Wang; Huijun Feng; Ying Zhang; Shuangyan Du; Inorganic Chemistry 50 (2011) 9238–9242; doi:10.1021/ic2002749

data_4326308
_publ_contact_author
;
    Zhong Sun
    College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
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_publ_contact_author_email       cesz2008@126.com
_publ_contact_author_fax         +86-471-4992981
_publ_contact_author_phone       +86-471-4990061-60318
_publ_section_title
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 Crystal Structure of [Al~4~(OH)~6~(H~2~O)~12~][Al(H~2~O)~6~]~2~Br~12~: A
 New Polyaluminum Compound
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9238
_journal_page_last               9242
_journal_paper_doi               10.1021/ic2002749
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Al12 Br24 H108 O60'
_chemical_formula_weight         3310.46
_chemical_name_common            'polyaluminum bromide'
_chemical_name_systematic        'polyaluminum bromide'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   difmap
_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                   21.015(2)
_cell_length_b                   21.015(2)
_cell_length_c                   21.015(2)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.74
_cell_volume                     9280.9(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16411
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    10.549
_exptl_absorpt_correction_T_max  0.4185
_exptl_absorpt_correction_T_min  0.2268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+226.7650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                576
_reflns_number_total             600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2002749_si_002.cif
_cod_data_source_block           Al6Br12H54O30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        9281(3)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4326308