The crystal structure of oxonium hexaquaaluminium disulfate hexahydrate
Liu, Yan; Hao, Min; Gao, Jianfeng; Liu, Jianghui; Cui, Juan; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1393–1394; doi:10.1515/ncrs-2020-0332

data_8105475
_publ_section_title
;
 The crystal structure of oxonium hexaquaaluminium disulfate hexahydrate
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1393
_journal_page_last               1394
_journal_paper_doi               10.1515/ncrs-2020-0332
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         '2(O4 S1), 1(Al1 H12 O6), 6(H2 O), 1(H3 O1)'
_chemical_formula_sum            'Al H27 O21 S2'
_chemical_formula_weight         454.31
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2403(14)
_cell_length_b                   12.2403(14)
_cell_length_c                   12.2403(14)
_cell_measurement_reflns_used    9525
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.386
_cell_measurement_theta_min      3.329
_cell_volume                     1833.9(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26703
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.329
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0581 before and 0.0478 after correction. The Ratio 
of minimum to maximum transmission is 0.9237. The \l/2 correction 
factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.429
_exptl_crystal_size_min          0.344
_refine_diff_density_max         0.969
_refine_diff_density_min         --0.501
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.27(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         706
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+2.6583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                676
_reflns_number_total             706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0332_suppl.cif
_cod_data_source_block           exp_c10_0m
_cod_original_cell_volume        1833.9(6)
_cod_database_code               8105475
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.865