A dual-function all-inorganic intercluster salt comprising the polycation ε-[Al<sub>13</sub>O<sub>4</sub>(OH)<sub>24</sub>(H<sub>2</sub>O)<sub>12</sub>]<sup>7+</sup> and polyanion α-[PMo<sub>10</sub>V<sub>2</sub>O<sub>40</sub>]<sup>5-</sup> for detoxifying sulfur mustard and soman.
Yu, Jialin; Gao, Qi; Zhang, Lijuan; Zhou, Yunshan; Zhong, Yuxu; Yin, Jianbo; Zhou, Yuanyuan; Tao, Fangsheng; Wang, Yong'an; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8122–8135; doi:10.1039/d0dt01307b

data_7704599
_publ_section_title
;
 A dual-function all-inorganic intercluster salt comprising the polycation
 \e-[Al<sub>13</sub>O<sub>4</sub>(OH)<sub>24</sub>(H<sub>2</sub>O)<sub>12</sub>]<sup>7+</sup>
 and polyanion
 \a-[PMo<sub>10</sub>V<sub>2</sub>O<sub>40</sub>]<sup>5-</sup> for
 detoxifying sulfur mustard and soman.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8122
_journal_page_last               8135
_journal_paper_doi               10.1039/d0dt01307b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Mo10 O40 P V2, 4.5(H4 O2), Al13 H24 O40'
_chemical_formula_sum            'Al13 H42 Mo10 O89 P V2'
_chemical_formula_weight         2909.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2019-12-21 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.766(3)
_cell_length_b                   25.504(5)
_cell_length_c                   14.908(3)
_cell_measurement_reflns_used    13326
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.4141
_cell_volume                     4688.4(18)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      163.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32339
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.834
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_description       rod
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.917
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10918
_refine_ls_number_restraints     1098
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+78.3972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9482
_reflns_number_total             10918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01307b2.cif
_cod_data_source_block           bww19269_sq
_cod_depositor_comments          'Adding full bibliography for 7704599.cif.'
_cod_database_code               7704599
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Mo1, V1}
{Mo2, V2}
{Mo3, V3}
{Mo4, V4}
{Mo5, V5}
{Mo6, V6}
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(Mo1) = Uanis(V1)
Uanis(Mo2) = Uanis(V2)
Uanis(Mo3) = Uanis(V3)
Uanis(Mo4) = Uanis(V4)
Uanis(Mo5) = Uanis(V5)
Uanis(Mo6) = Uanis(V6)
4. Others
 Sof(O37A)=Sof(O39A)=Sof(O40A)=1-FVAR(1)
 Sof(O37)=Sof(O39)=Sof(O40)=FVAR(1)
 Fixed Sof: Mo1(0.8) V1(0.2) Mo2(0.8) V2(0.2) Mo3(0.8) V3(0.2) H67A(0.5)
 H7A(0.5) H7B(0.5) H9A(0.5) H9B(0.5) Mo4(0.8) V4(0.2) Mo5(0.8) V5(0.2) Mo6(0.8)
 V6(0.2) O63(0.5) O66(0.5) O64(0.5) O65(0.5)
5.a Riding coordinates:
 O67(H67A,H67B), O1(H1A,H1B), O7(H7A,H7B), O9(H9A,H9B), O13(H13A,H13B),
 O17(H17A,H17B), O20(H20A,H20B), O24(H24A,H24B), O49(H49A,H49B), O52(H52A,H52B),
  O53(H53A,H53B), O54(H54A,H54B)
;
_shelx_res_checksum              41490
_shelx_fab_checksum              61847
_olex2_submission_special_instructions 'No special instructions were received'