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_1570616
_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, F'
_chemical_formula_sum            'C72 H109 Ag14 F O'
_chemical_formula_weight         2519.77
_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.cc2hnp1x
_audit_creation_date             2023-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-12 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                   21.8992(8)
_cell_length_b                   21.8992(8)
_cell_length_c                   15.4850(8)
_cell_measurement_reflns_used    8136
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      55.494
_cell_measurement_theta_min      4.758
_cell_volume                     6431.3(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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0609
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.495
_diffrn_reflns_theta_min         4.757
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_exptl_absorpt_coefficient_mu    16.949
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.4365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.5813.
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       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.000059(12)
_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   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0714P)^2^+70.3902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2079
_reflns_number_total             2778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr05409h2.cif
_cod_data_source_block           fag14
_cod_depositor_comments
'Adding full bibliography for 1570610--1570618.cif.'
_cod_original_cell_volume        6431.3(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1570616
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.172
_shelx_estimated_absorpt_t_min   0.133
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C009 \\sim C9-C009 \\sim C1-C009 \\sim C2-C009 \\sim C6-C009 \\sim C8-C009
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C00D) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(Ag6) = Uanis(Ag00)
4. Others
 Sof(Ag6)=0.33333*(1-FVAR(2))
 Sof(Ag00)=0.33333*FVAR(2)
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
5.a Riding coordinates:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
5.b Idealised Me refined as rotating group:
 C00B(H00A,H00B,H00C), C00C(H00D,H00E,H00F), C00D(H00G,H00H,H00I), C1(H1A,H1B,
 H1C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              94318
_shelx_hkl_checksum              8570
_olex2_submission_special_instructions 'No special instructions were received'