Modulation of the surface active site number in Pt1Ag14 nanoclusters by ligand engineering to boost photocatalytic H<sub>2</sub> production.
Yu, Linlin; Ren, Yonggang; Han, Yue; Ma, Along; Zhang, Shuo; Zhang, Linwen; Wang, Shuxin; Chemical communications (Cambridge, England) 62 (2026) 3373–3377; doi:10.1039/d5cc06595j

data_7135470
_publ_section_title
;
 Modulation of the surface active site number in Pt1Ag14 nanoclusters by
 ligand engineering to boost photocatalytic H<sub>2</sub> production.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3373
_journal_page_last               3377
_journal_paper_doi               10.1039/d5cc06595j
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'C87 H90 Ag7 O9 Pt0.5 S6, C87 H88 Ag7 O9 Pt0.5 S6'
_chemical_formula_sum            'C174 H178 Ag14 O18 Pt S12'
_chemical_formula_weight         4647.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                88.498(5)
_cell_angle_beta                 88.172(5)
_cell_angle_gamma                84.406(6)
_cell_formula_units_Z            2
_cell_length_a                   19.759(6)
_cell_length_b                   20.696(6)
_cell_length_c                   22.251(7)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.533
_cell_measurement_theta_min      2.240
_cell_volume                     9049(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            183377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.978
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  0.0601
_exptl_absorpt_correction_T_min  0.0335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.5574.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             4588
_refine_diff_density_max         2.274
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1992
_refine_ls_number_reflns         31878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0420P)^2^+66.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22671
_reflns_number_total             31878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06595j2.cif
_cod_data_source_block           mal20250529c_0m
_cod_database_code               7135470
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C024(H02A,H02B), C02O(HH,HI), C02X(H02C,H02D), C02Y(H02H,H02I), C03M(H03A,
 H03B), C03P(HZ,H1), C03V(H4,H5), C046(H04A,H04B), C04A(H8,H9), C04W(H04G,H04H)
2.b Aromatic/amide H refined with riding coordinates:
 C00X(H), C015(H015), C016(H016), C019(HA), C01C(HB), C01E(HC), C01K(H01K),
 C01N(HD), C01O(H01O), C01P(H01P), C01R(H01R), C01T(H01T), C01V(H01V),
 C020(H020), C022(H022), C023(H023), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02E(H02E), C02F(H02F), C02G(H02G), C02I(HE),
 C02J(H02J), C02K(HF), C02M(H02M), C02N(HG), C02R(HJ), C02T(H02T), C02U(HK),
 C02Z(H02Z), C030(H030), C031(HL), C034(H034), C035(HM), C036(HN), C037(HO),
 C038(HP), C03B(HQ), C03C(H03C), C03D(HR), C03E(HS), C03F(HT), C03G(H03G),
 C03H(H03H), C03I(HU), C03J(HV), C03L(HW), C03N(HX), C03O(HY), C03R(H2),
 C03T(H03T), C03U(H3), C03X(H03X), C03Y(H6), C03Z(H03Z), C040(H040), C043(H043),
  C044(H044), C045(H045), C047(H7), C048(H048), C049(H049), C04C(H10),
 C04D(H04D), C04E(H11), C04H(H12), C04I(H13), C04K(H14), C04M(H04M), C04O(H15),
 C04P(H16), C04Q(H17), C04R(H04R), C04U(H21), C04V(H04V), C04X(H22), C04Y(H04Y),
  C050(H23), C053(H053), C054(H054), C057(H057), C058(H27), C059(H28),
 C05D(H05J), C05E(H39), C05F(H40), C05H(H41), C05K(H42), C05L(H05Q), C05M(H43),
 C05O(H05R), C05Q(H05S), C05R(H47), C05S(H48), C05T(H49), C05U(H50), C05V(H05V),
  C05Z(H55), C060(H56), C064(H59), C065(H60), C32(H32)
2.c X=CH2 refined with riding coordinates:
 C061(H57,H58)
2.d Idealised Me refined as rotating group:
 C04S(H04C,H04E,H04F), C04T(H18,H19,H20), C051(H05A,H05B,H05C), C052(H05D,H05E,
 H05F), C055(H24,H25,H26), C056(H05G,H05H,H05I), C05A(H29,H30,H31), C05B(H33,
 H34,H35), C05C(H36,H37,H38), C05G(H05K,H05L,H05M), C05I(H05N,H05O,H05P),
 C05N(H44,H45,H46), C05W(H51,H52,H53), C05X(H05T,H05U,H05W), C05Y(H05X,H05Y,
 H54), C063(H06A,H06B,H06C), C33(H61,H62,H63)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              7503
_shelx_fab_checksum              1949
_olex2_submission_special_instructions 'No special instructions were received'