Diphosphonate Functionalization of a Polyoxometalate-Organic Cage Enhances Proton Conductivity
Han, Shicheng; Liu, Fangcheng; Fu, Gang; Guo, Ji; Lin, Jiaheng; Wu, Hongyu; Mu, Chengyi; Fang, Xikui; Chemical Communications  (2025) –; doi:10.1039/D5CC05382J

data_7135164
_publ_section_title
;
 Diphosphonate Functionalization of a Polyoxometalate-Organic Cage
 Enhances Proton Conductivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05382J
_journal_year                    2025
_chemical_formula_sum            'C316 H654 N34 O236 P16 V52'
_chemical_formula_weight         11851.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.779(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.393(4)
_cell_length_b                   29.710(3)
_cell_length_c                   48.245(5)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      35.629
_cell_measurement_theta_min      4.439
_cell_volume                     54839(10)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker PHOTON II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            102680
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        18.921
_diffrn_reflns_theta_max         18.921
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             24448
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         21616
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1802P)^2^+443.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.3211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12309
_reflns_number_total             21616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05382j2.cif
_cod_data_source_block           hsc250917
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7135164
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.811
_exptl_absorpt_special_details   SADABS-2012/1
_shelx_res_checksum              64343
_shelx_fab_checksum              99051