A polyoxometalate-encapsulated nanocage cluster organic framework built from {Cu<sub>4</sub>P<sub>2</sub>} units and its efficient bifunctional electrochemical performance.
Li, Shaobin; Tan, Xiaoguo; Yue, Ming; Zhang, Li; Chai, Dongfeng; Wang, Wendi; Pan, Hong; Fan, Linlin; Zhao, Chunyan; Chemical communications (Cambridge, England) 56 (2020) 15177–15180; doi:10.1039/d0cc06665f

data_7127520
_publ_section_title
;
 A polyoxometalate-encapsulated nanocage cluster organic framework built
 from {Cu<sub>4</sub>P<sub>2</sub>} units and its efficient bifunctional
 electrochemical performance.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15177
_journal_page_last               15180
_journal_paper_doi               10.1039/d0cc06665f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C60 H57 Cu4 Mo12 N16 O50 P3'
_chemical_formula_weight         3300.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-26 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.586(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.841(6)
_cell_length_b                   18.316(4)
_cell_length_c                   10.897(5)
_cell_measurement_reflns_used    2367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.20
_cell_volume                     4776(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.400
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.538
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_description       block
_exptl_crystal_F_000             3174
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.776
_exptl_transmission_factor_min   0.701
_refine_diff_density_max         2.799
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0617
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2789
_reflns_number_total             4365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06665f2.cif
_cod_data_source_block           LL
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C60 H57  Cu4 Mo12 N16 O50 P3'
_cod_database_code               7127520
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              45855
_shelx_hkl_checksum              66199