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_1570613
_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         'C75 H117 Ag14, Cl, 0.167(H6 O6)'
_chemical_formula_sum            'C75 H118 Ag14 Cl O'
_chemical_formula_weight         2581.32
_chemical_name_systematic        'Ag14 II Ga 100K'
_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.cc2h9ryj
_audit_creation_date             2023-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-24 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                   16.1523(6)
_cell_length_b                   16.1523(6)
_cell_length_c                   29.3979(16)
_cell_measurement_reflns_used    7836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.04
_cell_measurement_theta_min      4.76
_cell_volume                     6642.3(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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0630
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12933
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.063
_diffrn_reflns_theta_max         53.063
_diffrn_reflns_theta_min         4.764
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_exptl_absorpt_coefficient_mu    16.891
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.4406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0892 after correction.
The Ratio of minimum to maximum transmission is 0.5871.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       block
_exptl_crystal_F_000             3753
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1103P)^2^+90.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2208
_reflns_number_total             2598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr05409h2.cif
_cod_data_source_block           ag14-ii-xga_100k
_cod_depositor_comments
'Adding full bibliography for 1570610--1570618.cif.'
_cod_original_cell_volume        6642.3(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1570613
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.283
_shelx_estimated_absorpt_t_min   0.283
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C5B-C3B = C3B-C4B = C3B-C6B = C3-C4 = C3-C5
 1.54 with sigma of 0.02
 C6-C3
 1.54 with sigma of 0.02
 C12-C9 = C11-C9 = C10-C9
 1.54 with sigma of 0.02
 C3B-C2 = C3-C2
 1.5 with sigma of 0.02
 C9-C11B = C9-C12B = C9-C10B
 1.54 with sigma of 0.02
 C4-C5 \\sim C5-C6 \\sim C6-C4 \\sim C10-C11 \\sim C11-C12 \\sim C12-C10
 with sigma of 0.02
 C4B-C5B \\sim C5B-C6B \\sim C6B-C4B \\sim C10B-C11B \\sim C11B-C12B \\sim
C12B-C10B
 with sigma of 0.02
 C2-C3 \\sim C2-C3B
 with sigma of 0.01
3. Rigid bond restraints
 C3, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C4B \\sim C6: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C6B \\sim C4 \\sim C5B \\sim C4B \\sim C5 \\sim C6 \\sim C3 \\sim C3B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C10B) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6B)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C5B) \\sim Ueq,
Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3B) = Uanis(C3)
5. Rigid body (RIGU) restrains
 C9, C8, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3B, C4B, C6B, C5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Ag3B)=1-FVAR(1)
 Sof(Ag3)=FVAR(1)
 Fixed Sof: C4B(0.5) H4BA(0.5) H4BB(0.5) H4BC(0.5) C3B(0.5) C3(0.5) C5B(0.5)
 H5BA(0.5) H5BB(0.5) H5BC(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6B(0.5)
 H6BA(0.5) H6BB(0.5) H6BC(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C10B(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C12B(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C11B(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C11(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
 C12(0.5) H12D(0.5) H12E(0.5) H12F(0.5) C10(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
 H1(0.166667)
7.a Riding coordinates:
 C4B(H4BA,H4BB,H4BC), C5(H5A,H5B,H5C), C6B(H6BA,H6BB,H6BC), C4(H4A,H4B,H4C),
 C6(H6A,H6B,H6C), C10(H10D,H10E,H10F), O1(H1)
7.b Idealised Me refined as rotating group:
 C5B(H5BA,H5BB,H5BC), C10B(H10A,H10B,H10C), C12B(H12A,H12B,H12C), C11B(H11A,
 H11B,H11C), C11(H11D,H11E,H11F), C12(H12D,H12E,H12F)
;
_shelx_res_checksum              99227
_shelx_hkl_checksum              37678
_olex2_submission_special_instructions 'No special instructions were received'