Two Polymorphic Polyoxometalate-Based Metal–Organic Frameworks for the Efficient Synthesis of Functionalized Sulfoxides and Detoxification of Mustard Gas Simulants
Chen, Yanhong; Chang, Shenzhen; An, Haiyan; Li, Yanqin; Zhu, Qingshan; Luo, Huiyun; Huang, Yaohui; ACS Sustainable Chemistry & Engineering 9 (2021) 15683–15693; doi:10.1021/acssuschemeng.1c06433

data_4519193
_publ_section_title
;
 Two Polymorphic Polyoxometalate-Based Metal--Organic Frameworks for the
 Efficient Synthesis of Functionalized Sulfoxides and Detoxification of
 Mustard Gas Simulants
;
_journal_issue                   46
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              15683
_journal_page_last               15693
_journal_paper_doi               10.1021/acssuschemeng.1c06433
_journal_volume                  9
_journal_year                    2021
_chemical_formula_sum            'C40 H70 Mo24 N8 O96 P2 Zn8'
_chemical_formula_weight         5086.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.145(9)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.398(3)
_cell_length_b                   12.410(3)
_cell_length_c                   18.721(4)
_cell_measurement_reflns_used    5907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.303
_cell_volume                     2721.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24853
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    4.538
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cone
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.222
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0815
_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^)+(0.0186P)^2^+259.1953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4653
_reflns_number_total             5907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc1c06433_si_002.cif
_cod_data_source_block           POMOF_1_B
_cod_original_cell_volume        2721.0(11)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4519193
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.397
_shelx_estimated_absorpt_t_max   0.530
_shelx_res_checksum              27479
_shelx_hkl_checksum              90467