The emergence of intense near-infrared photoluminescence by photoactivation of silver nanoclusters.
Ishii, Wataru; Katao, Shohei; Nishikawa, Yoshiko; Okajima, Yasuo; Hatori, Atsuya; Ehara, Masahiro; Kawai, Tsuyoshi; Nakashima, Takuya; Chemical communications (Cambridge, England) 57 (2021) 6483–6486; doi:10.1039/d1cc02119b

data_7128409
_publ_section_title
;
 The emergence of intense near-infrared photoluminescence by
 photoactivation of silver nanoclusters.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6483
_journal_page_last               6486
_journal_paper_doi               10.1039/d1cc02119b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C132 H93 Ag29 N13 Na3 O3 S24, 1(Na)'
_chemical_formula_sum            'C132 H93 Ag29 N13 Na4 O3 S24'
_chemical_formula_weight         5898.82
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   24.9668(12)
_cell_length_b                   24.9668(12)
_cell_length_c                   44.2740(11)
_cell_measurement_reflns_used    194054
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      1.88
_cell_volume                     23900.4(17)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            302702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.695
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_exptl_absorpt_coefficient_mu    2.564
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       prism
_exptl_crystal_F_000             11164
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pyridine'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         14596
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0867
_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^)+(0.1748P)^2^+612.5325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2944
_refine_ls_wR_factor_ref         0.3369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10790
_reflns_number_total             14596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02119b2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7128409.cif.'
_cod_original_cell_volume        23900(2)
_cod_database_code               7128409
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.513
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C38-C39
 1.4 with sigma of 0.02
 C42A-C41A
 1.4 with sigma of 0.02
 C36-C37
 1.4 with sigma of 0.02
 C44A-C43A
 1.4 with sigma of 0.02
 N3-C35
 1.38 with sigma of 0.02
 C44-C43
 1.4 with sigma of 0.02
 C43A-C42A
 1.4 with sigma of 0.02
 N3-C39
 1.38 with sigma of 0.02
 C41A-C40A
 1.4 with sigma of 0.02
 C35-C36
 1.4 with sigma of 0.02
 C42-C41
 1.4 with sigma of 0.02
 C37-C38
 1.4 with sigma of 0.02
 N4A-C44A
 1.38 with sigma of 0.02
 C41-C40
 1.4 with sigma of 0.02
 N4A-C40A
 1.38 with sigma of 0.02
 C43-C42
 1.4 with sigma of 0.02
 N4-C40
 1.38 with sigma of 0.02
 N4-C44
 1.38 with sigma of 0.02
3. Restrained planarity
 N4, C43, C42, C40
 with sigma of 0.1
 N3, C35, C36, C37, C38, C39
 with sigma of 0.1
 N4A, C44A, C43A, C42A, C41A, C40A
 with sigma of 0.1
 N4, C44, C43, C42, C41, C40
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C41 \\sim C41A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C43 \\sim C43A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C44 \\sim C44A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C40 \\sim C40A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N4 \\sim N4A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
5. Others
 Sof(N4A)=Sof(C44A)=Sof(C43A)=Sof(C42A)=Sof(C41A)=Sof(C40A)=1-FVAR(1)
 Sof(N4)=Sof(C42)=Sof(C40)=Sof(C43)=Sof(C41)=Sof(C44)=FVAR(1)
 Fixed Sof: Na2(0.13333) Na3(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C5(H5), C3(H3), C4(H4), C13(H13), C9(H9), C15(H15),
 C16(H16), C7(H7), C1(H1), C11(H11), C31(H31), C23(H23), C10(H10), C22(H22),
 C32(H32), C29(H29), C27(H27), C21(H21), C25(H25), C30(H30), C28(H28), C26(H26),
  C37(H37), C35(H35), C33(H33), C34(H34), C36(H36), C38(H38), C39(H39)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              16369
_shelx_fab_checksum              32593
_olex2_submission_special_instructions 'No special instructions were received'