X-ray-triggered through-space charge transfer and photochromism in silver nanoclusters.
Ren, Zhen; Sun, Jun-Jun; Xu, Long; Luo, Peng; Ma, Zi-Wei; Li, Si; Si, Yu-Bing; Dong, Xi-Yan; Pan, Fangfang; Nanoscale 16 (2024) 2662–2671; doi:10.1039/d3nr05409h

data_1570617
_publ_section_title
;
 X-ray-triggered through-space charge transfer and photochromism in silver
 nanoclusters.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              2662
_journal_page_last               2671
_journal_paper_doi               10.1039/d3nr05409h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C72 H108 Ag14, Cl'
_chemical_formula_sum            'C72 H109 Ag14 Cl O'
_chemical_formula_weight         2536.22
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2gp1rz
_audit_creation_date             2023-07-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.8873(7)
_cell_length_b                   21.8873(7)
_cell_length_c                   15.5998(8)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      61.02
_cell_measurement_theta_min      4.75
_cell_volume                     6471.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16626
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.741
_diffrn_reflns_theta_min         4.750
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.327
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.2803
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.1059 after correction.
The Ratio of minimum to maximum transmission is 0.3727.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.725
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0969
_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^)+(0.0350P)^2^+547.2131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3006
_reflns_number_total             3352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr05409h2.cif
_cod_data_source_block           cl@ag14-ga-ray_sq
_cod_depositor_comments
'Adding full bibliography for 1570610--1570618.cif.'
_cod_original_cell_volume        6471.9(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1570617
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.146
_shelx_estimated_absorpt_t_min   0.115
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9A-C10A = C11A-C9A = C12A-C9A = C9-C12 = C11-C9 = C10-C9
 1.54 with sigma of 0.02
 C9A-C8A
 1.5 with sigma of 0.02
 C9-C8
 1.5 with sigma of 0.02
 C7-C8 \\sim C8A-C7A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C6) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Ag3A) = Uanis(Ag3)
Uanis(Ag1A) = Uanis(Ag1)
Uanis(C7A) = Uanis(C7)
4. Rigid body (RIGU) restrains
 C10, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2, C3, C5, C4, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Ag3A)=1-FVAR(1)
 Sof(Ag3)=FVAR(1)
 Sof(Ag1A)=1-FVAR(2)
 Sof(Ag1)=FVAR(2)
 Sof(C7A)=Sof(C9A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8A)=1-FVAR(3)
 Sof(C8)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9)=Sof(C7)=FVAR(3)
6.a Riding coordinates:
 C11(H11A,H11B,H11C)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11A(H11D,H11E,H11F),
 C12A(H12A,H12B,H12C), C12(H12D,H12E,H12F), C10A(H10A,H10B,H10C), C10(H10D,H10E,
 H10F)
;
_shelx_res_checksum              62358
_shelx_hkl_checksum              84713
_shelx_fab_checksum              56706
_platon_squeeze_special_details
;
A solvent mask was calculated and 30 electrons were 
found in a volume of 60\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3[OH] per Unit Cell 
which account for 27 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'