How to not build a cage: endohedral functionalization of polyoxometalate-based metal-organic polyhedra.
Guo, Ji; Chang, Qing; Liu, Zhiwei; Wang, Yangming; Liu, Chuanhong; Wang, Mou; Huang, Danmeng; Chen, Guanying; Zhao, Hongmei; Wang, Wei; Fang, Xikui; Chemical science 12 (2021) 7361–7368; doi:10.1039/d1sc01243f

data_1561473
_publ_section_title
;
 How to not build a cage: endohedral functionalization of
 polyoxometalate-based metal-organic polyhedra.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7361
_journal_page_last               7368
_journal_paper_doi               10.1039/d1sc01243f
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C328 H616 N40 O216 P8 S0 V48'
_chemical_formula_weight         11269.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-07 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.986(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.986(2)
_cell_length_b                   41.240(4)
_cell_length_c                   25.1687(19)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.49
_cell_volume                     24524(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.944
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       29
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_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            106753
_diffrn_reflns_point_group_measured_fraction_full 0.963
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_diffrn_reflns_theta_max         26.533
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'ImuS 3.0'
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11632
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         2.727
_refine_diff_density_min         -1.016
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     567
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30807
_reflns_number_total             48197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01243f3.cif
_cod_data_source_block           20190408_sq
_cod_depositor_comments
'Adding full bibliography for 1561473--1561476.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561473
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              57537
_shelx_hkl_checksum              26525
_shelx_fab_checksum              34766