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_7248648
_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            'C28 H28 Cu2 N8 O42 S2 W10'
_chemical_formula_weight         3192.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 106.222(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3627(6)
_cell_length_b                   18.5962(11)
_cell_length_c                   16.5939(10)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      59.36
_cell_measurement_theta_min      3.18
_cell_volume                     3070.4(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_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  0.0680
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28961
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.460
_diffrn_reflns_theta_min         4.384
_exptl_absorpt_coefficient_mu    28.529
_exptl_absorpt_correction_T_max  0.082
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    3.438
_exptl_crystal_description       block
_exptl_crystal_F_000             2836
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.000172(12)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0237P)^2^+21.1442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5611
_reflns_number_total             6733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00391h2.cif
_cod_data_source_block           ga_210402d
_cod_depositor_comments
'Adding full bibliography for 7248648--7248651.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248648
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              29469