Dynamic structural engineering of ferrocene-functionalized Ag<sub>20</sub> nanoclusters for enhanced CO<sub>2</sub> electroreduction performance.
Zhu, Hong-Yan; Wang, Xiao-Wei; Chen, Xin-Yu; Li, Lan-Yan; Li, Yi-Xin; Yu, Wei Dong; Yan, Jun; Liu, Chao; Chemical science 16 (2025) 20389–20396; doi:10.1039/d5sc06306j

data_1575892
_publ_section_title
;
 Dynamic structural engineering of ferrocene-functionalized
 Ag<sub>20</sub> nanoclusters for enhanced CO<sub>2</sub> electroreduction
 performance.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              20389
_journal_page_last               20396
_journal_paper_doi               10.1039/d5sc06306j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C17 H23 N O6'
_chemical_formula_sum            'C17 H23 N O6'
_chemical_formula_weight         337.36
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-28 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.306(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5963(5)
_cell_length_b                   9.8669(5)
_cell_length_c                   18.7412(9)
_cell_measurement_reflns_used    5968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      3.00
_cell_volume                     1733.75(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70113
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.0110
_exptl_absorpt_correction_T_min  0.0013
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.1182.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2464
_reflns_number_total             3992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06306j2.cif
_cod_data_source_block           mo_ghc_yym_1592_4_0m
_cod_depositor_comments          'Adding full bibliography for 1575892.cif.'
_cod_database_code               1575892
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), C00G(H00G)
2.d Idealised Me refined as rotating group:
 C00J(H00D,H00E,H00F), C00K(H00H,H00I,H00J), C00L(H00K,H00L,H00M), C00M(H00N,
 H00O,H00P), C00N(H00Q,H00R,H00S), C00O(H00T,H00U,H00V)
;
_olex2_submission_special_instructions 'No special instructions were received'