Impact of free valence electron contraction on the optical and electrocatalytic properties of nanoclusters: based on M<sub>1</sub>Ag<sub>14</sub> (M = Pt/Pd) series nanoclusters.
Liu, Tingting; Li, Yuansheng; Zuo, Yang; Ma, Along; Wang, Yifei; Zhang, Shuo; Ma, Xiaoshuang; Yin, Zhengmao; Yang, Junxian; Wang, Shuxin; Nanoscale 17 (2025) 10886–10891; doi:10.1039/d5nr00336a

data_1574202
_publ_section_title
;
 Impact of free valence electron contraction on the optical and
 electrocatalytic properties of nanoclusters: based on
 M<sub>1</sub>Ag<sub>14</sub> (M = Pt/Pd) series nanoclusters.
;
_journal_issue                   17
_journal_name_full               Nanoscale
_journal_page_first              10886
_journal_page_last               10891
_journal_paper_doi               10.1039/d5nr00336a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C183 H177 Ag14 O21 P7 Pt S6'
_chemical_formula_sum            'C183 H177 Ag14 O21 P7 Pt S6'
_chemical_formula_weight         4826.66
_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
_audit_creation_date             2023-05-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-29 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.778(18)
_cell_angle_beta                 75.137(15)
_cell_angle_gamma                83.738(18)
_cell_formula_units_Z            2
_cell_length_a                   19.411(13)
_cell_length_b                   20.798(16)
_cell_length_c                   27.800(17)
_cell_measurement_reflns_used    151
_cell_measurement_temperature    170
_cell_measurement_theta_max      11.03
_cell_measurement_theta_min      2.23
_cell_volume                     10705(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.172
_diffrn_reflns_av_unetI/netI     0.3432
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_number            38476
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         1.984
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADASB(Bruker,2012) 
;
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.086
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1786
_refine_ls_number_reflns         38476
_refine_ls_number_restraints     2932
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1049P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22871
_reflns_number_total             36476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00336a2.cif
_cod_data_source_block           20230316b_0m_4
_cod_depositor_comments          'Adding full bibliography for 1574202.cif.'
_cod_original_cell_volume        10706(13)
_cod_database_code               1574202
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C91
 2.5 with sigma of 0.01
 C125-C82
 2.5 with sigma of 0.01
 C3-C167
 2.5 with sigma of 0.01
 H151-H43B
 2.1 with sigma of 0.01
 C57-O2 \\sim O2-C9
 with sigma of 0.02
3. Restrained planarity
 O2, C3, C57, C9, C15
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O3 \\sim O7 \\sim C89 \\sim C125 \\sim C13 \\sim C170 \\sim C93 \\sim C91 \\sim
C28 \\sim C55 \\sim C4 \\sim C29 \\sim C9 \\sim C15 \\sim C38 \\sim C30 \\sim
C57 \\sim C3 \\sim C167 \\sim C25 \\sim C82 \\sim O2 \\sim C24 \\sim C54 \\sim
P5: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3.8A
P3 \\sim C126 \\sim C128 \\sim C119 \\sim C131 \\sim C137 \\sim C135 \\sim O14
\\sim C155: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
P2 \\sim C21 \\sim C65 \\sim C18 \\sim C154 \\sim C7 \\sim C63: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C100(H100), C164(H164), C178(H178), C143(H143), C147(H147), C117(H117),
 C139(H139), C173(H173), C50(H50), C85(H85), C104(H104), C115(H115), C121(H121),
  C74(H74), C141(H141), C27(H27), C90(H90), C177(H177), C183(H183), C94(H94),
 C109(H109), C110(H110), C102(H102), C108(H108), C112(H112), C119(H119),
 C128(H128), C135(H135), C137(H137), C161(H161), C150(H150), C48(H48), C52(H52),
  C181(H181), C84(H84), C99(H99), C101(H101), C97(H97), C105(H105), C5(H5),
 C107(H107), C106(H106), C111(H111), C114(H114), C122(H122), C118(H118),
 C123(H123), C129(H129), C127(H127), C136(H136), C138(H138), C140(H140),
 C144(H144), C142(H142), C157(H157), C159(H159), C132(H132), C162(H162),
 C169(H169), C10(H10), C176(H176), C133(H133), C148(H148), C184(H184), C81(H81),
  C87(H87), C89(H89), C13(H13), C24(H24), C93(H93), C28(H28), C55(H55),
 C54(H54), C29(H29), C9(H9), C15(H15), C30(H30), C57(H57), C56(H56), C59(H59),
 C16(H16), C32(H32), C61(H61), C8(H8), C33(H33), C60(H60), C64(H64), C1(H1),
 C36(H36), C151(H151), C171(H171), C35(H35), C53(H53), C153(H153), C18(H18),
 C65(H65), C63(H63), C7(H7), C68(H68), C17(H17), C40(H40), C69(H69), C45(H45),
 C22(H22), C19(H19), C73(H73), C72(H72), C41(H41), C11(H11), C78(H78), C26(H26),
  C46(H46), C76(H76), C14(H14)
6.b Fitted hexagon refined as free rotating group:
 C182(C100,C164,C178,C143,C147), C86(C117,C139,C173,C50,C85), C98(C104,C115,
 C121,C74,C141), C156(C27,C90,C177,C183,C94), C96(C109,C110,C102,C108,C112),
 C119(C128,C126,C135,C137,C131), C172(C161,C150,C168,C48,C52), C179(C181,C84,
 C99,C101,C97), C105(C95,C5,C107,C103,C106), C111(C114,C116,C122,C118,C120),
 C123(C129,C124,C127,C136,C130), C138(C140,C20,C144,C142,C158), C157(C159,C160,
 C132,C162,C166), C169(C10,C51,C176,C133,C146), C148(C180,C184,C81,C12,C87),
 C89(C125,C13,C24,C170,C93), C91(C28,C55,C4,C54,C29), C9(C15,C38,C30,C57,C3),
 C56(C31,C59,C16,C58,C32), C61(C8,C62,C33,C60,C113), C64(C1,C92,C36,C151,C88),
 C171(C35,C152,C53,C153,C34), C18(C65,C21,C63,C7,C154), C68(C17,C67,C40,C69,
 C165), C45(C71,C22,C19,C44,C73), C72(C41,C77,C11,C78,C42), C26(C75,C46,C76,C6,
 C14)
6.c Idealised Me refined as rotating group:
 C155(H15A,H15B,H15C), C145(H14A,H14B,H14C), C149(H14D,H14E,H14F), C134(H13A,
 H13B,H13C), C174(H17A,H17B,H17C), C175(H17D,H17E,H17F), C37(H37A,H37B,H37C),
 C66(H66A,H66B,H66C), C39(H39A,H39B,H39C), C70(H70A,H70B,H70C), C2(H2A,H2B,H2C),
  C163(H16A,H16B,H16C), C43(H43A,H43B,H43C), C167(H16D,H16E,H16F), C23(H23A,
 H23B,H23C), C79(H79A,H79B,H79C), C47(H47A,H47B,H47C), C83(H83A,H83B,H83C),
 C25(H25A,H25B,H25C), C82(H82A,H82B,H82C), C49(H49A,H49B,H49C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              50352
_shelx_hkl_checksum              33109
_shelx_fab_checksum              16115
_olex2_submission_special_instructions 'No special instructions were received'