A {Cu6}-Added Polyoxometalate Cluster-organic Framework: Synthesis, Structure and Application as a Solid Support for Enzyme Immobilization
Su, Zhao-Min; Wang, Yongchun; Xu, Zhikun; Shang, Wenhui; Jia, Zhiyu; Yang, Guo-Yu; Dalton Transactions  (2023) –; doi:10.1039/D3DT00822C

data_7712948
_publ_section_title
;
 A {Cu6}-Added Polyoxometalate Cluster-organic Framework: Synthesis,
 Structure and Application as a Solid Support for Enzyme Immobilization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00822C
_journal_year                    2023
_chemical_formula_sum
'C16.5 H55.5 Cl0.25 Cu6.5 N7 Na0.25 O46.25 P W9'
_chemical_formula_weight         3205.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.529(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9919(11)
_cell_length_b                   20.479(2)
_cell_length_c                   27.193(3)
_cell_measurement_reflns_used    9709
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.22
_cell_volume                     6119.0(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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            82582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.798
_exptl_absorpt_coefficient_mu    19.188
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.479
_exptl_crystal_description       block
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.623
_refine_diff_density_min         -2.752
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         17725
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+69.1901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14898
_reflns_number_total             17725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00822c2.cif
_cod_data_source_block           platon_sq
_cod_original_cell_volume        6119.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C16.50 H55.50 Cl0.25 Cu6.50 N7 Na0.25 O46.25 P W9'
_cod_database_code               7712948
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.086
_shelx_estimated_absorpt_t_max   0.130
_shelx_res_checksum              24266
_shelx_hkl_checksum              22828
_shelx_fab_checksum              55717