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_1561474
_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            'C369 H665 N31 O227 P8 S0 V48'
_chemical_formula_weight         11861.16
_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                 109.572(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.9860(16)
_cell_length_b                   42.565(3)
_cell_length_c                   25.2167(18)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.25
_cell_volume                     25269(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ImuS 3.0'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104767
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.280
_diffrn_reflns_theta_max         23.280
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'ImuS 3.0'
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.7345
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12272
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1867
_refine_ls_number_reflns         36203
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1215
_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^)+(0.1445P)^2^+260.6376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2960
_refine_ls_wR_factor_ref         0.3816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16159
_reflns_number_total             36203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01243f3.cif
_cod_data_source_block           gj_1b_sq
_cod_depositor_comments
'Adding full bibliography for 1561473--1561476.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561474
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.802
_shelx_res_checksum              55773
_shelx_hkl_checksum              9506
_shelx_fab_checksum              48744