A Giant Polyaluminum Species S-Al32 and Two Aluminum Polyoxocations Involving Coordination by Sulfate Ions S-Al32 and S-K-Al13
Zhong Sun; Hui Wang; Hong-Ge-Er Tong; Shao-Fan Sun; Inorganic Chemistry 50 (2011) 559–564; doi:10.1021/ic101875r

data_4324243
_publ_contact_author
;
    Zhong Sun
    College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
_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
;
 A Giant Polyaluminum Species S-Al32 and Two Aluminum Polyoxocations
 Involving Coordination by Sulfate Ions S-Al32 and S-K-Al13
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              559
_journal_page_last               564
_journal_paper_doi               10.1021/ic101875r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Al13 H55 O56 S3'
_chemical_formula_weight         1398.36
_chemical_name_common            'polyaluminum sulphate'
_chemical_name_systematic        'polyaluminum sulphate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 122.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.799(7)
_cell_length_b                   11.637(4)
_cell_length_c                   22.864(6)
_cell_measurement_reflns_used    8053
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.47
_cell_volume                     4642(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0995
_diffrn_reflns_av_sigmaI/netI    0.1579
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22636
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2210
_refine_ls_R_factor_gt           0.0904
_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^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                3736
_reflns_number_total             8183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101875r_si_001_1.cif
_cod_data_source_block           Al52H220O224S12
_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 

2017-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Al52 H220 O224 S12'
_cod_original_formula_weight         5593.44
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4324243