Development of polyoxometalate-based Ag-H2biim inorganic-organic hybrid compounds functionalized for acid electrocatalytic hydrogen evolution reaction
Li, Si-Fan; Li, Jian-Sheng; Zhu, Hao-Tian; Zhang, Li-Yuan; Sang, Xiao-Jing; Zhu, Zai-Ming; You, Wansheng; Zhang, Fuxiang; Dalton Transactions  (2023) –; doi:10.1039/D3DT02820H

data_7714081
_publ_section_title
;
 Development of polyoxometalate-based Ag-H2biim inorganic-organic hybrid
 compounds functionalized for acid electrocatalytic hydrogen evolution
 reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02820H
_journal_year                    2023
_chemical_formula_moiety         'C26 H24 Ag4 N16 O44 Si W12,4H2O'
_chemical_formula_sum            'C26 H32 Ag4 N16 O48 Si W12'
_chemical_formula_weight         4002.44
_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-2014/7
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.238(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.113(7)
_cell_length_b                   15.931(8)
_cell_length_c                   15.581(8)
_cell_measurement_reflns_used    5202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.27
_cell_volume                     3494(3)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18177
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    20.881
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.805
_exptl_crystal_description       block
_exptl_crystal_F_000             3548
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     3367
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0473P)^2^+43.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4893
_reflns_number_total             6284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02820h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714081
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.103
_shelx_estimated_absorpt_t_max   0.158
_shelx_res_checksum              24033