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_7248649
_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            'C32 H40 Cu2 N8 O38 S4 W10'
_chemical_formula_weight         3238.46
_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   geom
_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                 106.909(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8085(4)
_cell_length_b                   16.8447(6)
_cell_length_c                   18.0408(7)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    284(2)
_cell_measurement_theta_max      58.09
_cell_measurement_theta_min      3.72
_cell_volume                     3142.6(2)
_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      284(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.146
_diffrn_reflns_theta_min         4.365
_exptl_absorpt_coefficient_mu    27.492
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.422
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0383P)^2^+14.1434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5958
_reflns_number_total             6674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00391h2.cif
_cod_data_source_block           ga_210423c
_cod_depositor_comments
'Adding full bibliography for 7248648--7248651.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248649
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.053
_shelx_estimated_absorpt_t_max   0.191
_shelx_res_checksum              90695