Polyoxometalate-based supramolecular porous frameworks with dual-active centers towards highly efficient synthesis of functionalized p-benzoquinones
Chang, Shenzhen; Chen, Yanhong; An, Haiyan; Zhu, Qingshan; Luo, Huiyun; Huang, Yaohui; Green Chemistry 23 (2021) 8591–8603; doi:10.1039/D1GC03061B

data_7243739
_publ_section_title
;
 Polyoxometalate-based supramolecular porous frameworks with dual-active
 centers towards highly efficient synthesis of functionalized
 p-benzoquinones
;
_journal_issue                   21
_journal_name_full               'Green Chemistry'
_journal_page_first              8591
_journal_page_last               8603
_journal_paper_doi               10.1039/D1GC03061B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C18 H48 B Cu3 K3 N24 O66 W12'
_chemical_formula_weight         4181.73
_chemical_name_systematic        BWCu
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   35.1668(9)
_cell_length_b                   35.1668(9)
_cell_length_c                   20.2270(6)
_cell_measurement_reflns_used    8468
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.994
_cell_measurement_theta_min      2.317
_cell_volume                     21663.5(10)
_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      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    15.153
_exptl_absorpt_correction_T_max  0.103
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Strip
_exptl_crystal_F_000             17001
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.345
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0001P)^2^+4304.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8059
_reflns_number_total             8468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc03061b2.cif
_cod_data_source_block           BWCu
_cod_depositor_comments
'Adding full bibliography for 7243739--7243740.cif.'
_cod_original_cell_volume        21663.5(12)
_cod_database_code               7243739
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.105
_shelx_estimated_absorpt_t_max   0.210
_shelx_res_checksum              72642