Regulating Ag-Cu synergy effect <i>via</i> Cu doping numbers to boost CO<sub>2</sub> electroreduction on Ag<sub>14</sub> nanoclusters.
Ma, Along; Ren, Yonggang; Zuo, Yang; Zhao, Jiaqi; Zhang, Shuo; Ma, Xiaoshuang; Wang, Shuxin; Chemical communications (Cambridge, England) 61 (2025) 10772–10775; doi:10.1039/d5cc02587g

data_7134736
_publ_section_title
;
 Regulating Ag-Cu synergy effect <i>via</i> Cu doping numbers to boost
 CO<sub>2</sub> electroreduction on Ag<sub>14</sub> nanoclusters.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10772
_journal_page_last               10775
_journal_paper_doi               10.1039/d5cc02587g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C156 H84 Ag14 F60 O12 P4 S12, [+ solvents]'
_chemical_formula_sum            'C159.73 H96.91 Ag14 Cl2 F60 O14.73 P4 S12'
_chemical_formula_weight         5481.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-31 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3202(8)
_cell_length_b                   19.1149(7)
_cell_length_c                   49.181(2)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.134
_cell_measurement_theta_min      2.315
_cell_volume                     18082.3(12)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            191046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.886
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.1237
_exptl_absorpt_correction_T_min  0.0941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.7607.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       block
_exptl_crystal_F_000             10629
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2341
_refine_ls_number_reflns         31803
_refine_ls_number_restraints     3973
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+285.0516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25407
_reflns_number_total             31803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02587g2.cif
_cod_data_source_block           mal20240321b_0m
_cod_depositor_comments
'Adding full bibliography for 7134735--7134737.cif.'
_cod_original_cell_volume        18082.2(13)
_cod_database_code               7134736
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.774
_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
 O2-C39
 1.45 with sigma of 0.2
 O11-C77 = O3-C77
 1.4 with sigma of 0.02
 O11-C155 = O3-C157
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C156 \\sim C81 \\sim C89 \\sim C149 \\sim C75 \\sim O11 \\sim C77 \\sim C155
\\sim O3 \\sim C157: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
4. 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
5. Others
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Sof(O3)=Sof(C157)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(O11)=Sof(C155)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2)
6.a Riding coordinates:
 C133(H13A,H13B,H13C)
6.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C74(H74), C76(H76), C88(H88), C100(H100), C106(H106), C108(H108),
 C110(H110), C114(H114), C120(H120), C124(H124), C128(H128), C132(H132),
 C134(H134), C136(H136), C140(H140), C148(H148), C156(H156), C21(H21), C43(H43),
  C89(H89), C91(H91), C23(H23), C95(H95), C3(H3), C99(H99), C103(H103),
 C109(H109), C111(H111), C115(H115), C117(H117), C119(H119), C61(H61),
 C123(H123), C31(H31), C63(H63), C2(H2), C131(H131), C135(H135), C17(H17),
 C137(H137), C69(H69), C139(H139), C141(H141), C9(H9), C145(H145), C149(H149),
 C75(H75)
6.c Fitted hexagon refined as free rotating group:
 C104(C106,C108,C110,C112,C114), C130(C132,C134,C136,C138,C140)
6.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C59(H59A,H59B,H59C), C127(H12A,H12B,H12C), C129(H12D,
 H12E,H12F), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C143(H14A,H14B,H14C),
 C73(H73A,H73B,H73C), C147(H14D,H14E,H14F), C37(H37A,H37B,H37C), C155(H15A,H15B,
 H15C), C39(H39A,H39B,H39C), C157(H15D,H15E,H15F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 368 electrons were 
found in a volume of 2152\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per formula unit 
which account for 364 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              75477
_shelx_hkl_checksum              79155
_shelx_fab_checksum              74402
_olex2_submission_special_instructions 'No special instructions were received'