Engineering the heterogeneous photocatalytic activity of crystalline decatungstate-based coordination polymers
Wang, Meiying; Jia, Chunbo; Hui, Hehua; Xu, Qianxiang; Li, Xiang; Ren, Yuanhang; Yue, Bin; He, Heyong; CrystEngComm 26 (2024) 3303–3310; doi:10.1039/D4CE00391H

data_7248651
_publ_section_title
;
 Engineering the heterogeneous photocatalytic activity of crystalline
 decatungstate-based coordination polymers
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3303
_journal_page_last               3310
_journal_paper_doi               10.1039/D4CE00391H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C48 H66 Cu N7 O34 S W10'
_chemical_formula_weight         3219.17
_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-2016/6
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.7830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4754(4)
_cell_length_b                   20.7480(6)
_cell_length_c                   22.0378(5)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      2.36
_cell_volume                     7075.3(3)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0709
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            129253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.963
_exptl_absorpt_coefficient_mu    16.596
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.022
_exptl_crystal_description       block
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         4.011
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.000080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         12506
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0111P)^2^+258.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10561
_reflns_number_total             12506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00391h2.cif
_cod_data_source_block           mo_210813a
_cod_depositor_comments
'Adding full bibliography for 7248648--7248651.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248651
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.241
_shelx_estimated_absorpt_t_max   0.436
_shelx_res_checksum              71785