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_4324244
_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            'Al32 Cl2 H176 O162 S9'
_chemical_formula_weight         3992.21
_chemical_name_common            'polyaluminum chloride sulphate'
_chemical_name_systematic        'polyaluminum chloride sulphate'
_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                66.79(3)
_cell_angle_beta                 70.35(3)
_cell_angle_gamma                70.32(3)
_cell_formula_units_Z            1
_cell_length_a                   14.949(3)
_cell_length_b                   16.384(3)
_cell_length_c                   17.055(3)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.00
_cell_volume                     3513.4(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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1248
_diffrn_reflns_av_sigmaI/netI    0.3175
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20194
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelike
_exptl_crystal_F_000             2066
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         11601
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.1158
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                4301
_reflns_number_total             11601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101875r_si_001_2.cif
_cod_data_source_block           Al32Cl2H176O162S9
_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_database_code               4324244