Synthesis and photo-/electro-catalytic properties of Keggin polyoxometalate inorganic-organic hybrid layers based on d10 metal and rigid benzo-diazole/-triazole ligands
Cao, Yue; Lv, Jinghua; Yu, Kai; Wang, Chunmei; Su, Zhanhua; Wang, Lu; Zhou, Baibin; New J. Chem. 41 (2017) 12459–12469; doi:10.1039/C7NJ02615C

data_7056594
_publ_section_title
;
 Synthesis and photo-/electro-catalytic properties of Keggin
 polyoxometalate inorganic-organic hybrid layers based on d10 metal and
 rigid benzo-diazole/-triazole ligands
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12459
_journal_page_last               12469
_journal_paper_doi               10.1039/C7NJ02615C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C36 H26 Ag7 As N18 O40 W12'
_chemical_formula_sum            'C36 H26 Ag7 As N18 O40 W12'
_chemical_formula_weight         4386.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                95.9940(10)
_cell_angle_beta                 111.0330(10)
_cell_angle_gamma                106.860(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6544(8)
_cell_length_b                   12.8654(9)
_cell_length_c                   13.5532(9)
_cell_measurement_reflns_used    14695
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.66
_cell_volume                     1765.1(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14695
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    21.915
_exptl_absorpt_correction_T_max  0.0529
_exptl_absorpt_correction_T_min  0.0353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.347
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.00109(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+41.5594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                7726
_reflns_number_total             8726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02615c2.cif
_cod_data_source_block           zhn20140605_1227_0m
_cod_database_code               7056594