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_1570615
_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, 0.167(H6 O6)'
_chemical_formula_sum            'C72 H109 Ag14 Cl O'
_chemical_formula_weight         2536.22
_chemical_name_systematic        'AG14 II Ga 300K'
_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.cc2h9rzk
_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                   16.438(3)
_cell_length_b                   16.438(3)
_cell_length_c                   29.900(7)
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      47.26
_cell_measurement_theta_min      4.68
_cell_volume                     6997(2)
_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      302.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0660
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7045
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        42.493
_diffrn_reflns_theta_max         42.493
_diffrn_reflns_theta_min         4.681
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.028
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.4129
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1430 before and 0.1026 after correction.
The Ratio of minimum to maximum transmission is 0.5502.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00011(2)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1114P)^2^+150.7764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1342
_reflns_number_total             1645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr05409h2.cif
_cod_data_source_block           ag14-ii-xga_300k
_cod_depositor_comments
'Adding full bibliography for 1570610--1570618.cif.'
_cod_original_cell_volume        6996(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1570615
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C5-C009 = C3-C009 = C009-C008 = C4-C00A = C1-C00A = C6-C00A
 1.54 with sigma of 0.02
 C2-C009 = C7-C009 = C10-C009
 1.54 with sigma of 0.02
 C6-C00A
 1.5 with sigma of 0.02
 C009-C007
 1.54 with sigma of 0.01
 C00B-C00A
 1.54 with sigma of 0.01
 C00A-C6
 1.54 with sigma of 0.01
 C007-C005
 1.2 with sigma of 0.02
 C00B-C006
 1.2 with sigma of 0.02
 C1-C4 \\sim C4-C6 \\sim C6-C1 \\sim C3-C5 \\sim C5-C008 \\sim C008-C3
 with sigma of 0.02
 C2-C7 \\sim C7-C10 \\sim C10-C2
 with sigma of 0.02
 C5-C007 \\sim C007-C3
 with sigma of 0.02
 C5-C009 \\sim C10-C009 \\sim C7-C009 \\sim C009-C008 \\sim C2-C009 \\sim
C3-C009
 with sigma of 0.02
 C4-C00A \\sim C1-C00A \\sim C6-C00A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C00A \\sim C1 \\sim C4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C009) \\sim Ueq, Uanis(C008) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Rigid body (RIGU) restrains
 C009, C3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C006, C00B, C00A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C008(0.5) H00A(0.5) H00B(0.5) H00C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
 H1(0.166667)
7.a Riding coordinates:
 C008(H00A,H00B,H00C), C10(H10A,H10B,H10C), O1(H1)
7.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C3(H3A,
 H3B,H3C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              66123
_shelx_hkl_checksum              56359
_olex2_submission_special_instructions 'No special instructions were received'