Developing two high-nuclearity Ag nanoclusters with temperature-sensitive fluorescence properties.
Ye, Xiao-Lin; Rezayati, Sobhan; Bigdeli, Fahime; Yang, Le; Liu, Kuan-Guan; Wei, Jianyu; Morsali, Ali; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4298–4305; doi:10.1039/d5dt02009c

data_7720046
_publ_section_title
;
 Developing two high-nuclearity Ag nanoclusters with temperature-sensitive
 fluorescence properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4298
_journal_page_last               4305
_journal_paper_doi               10.1039/d5dt02009c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C152 H117 Ag19 Cr O21 P8, 2(B F4), 6(C H4 O), H2 O [3.5(C H4 O)]'
_chemical_formula_sum            'C161.5 H157 Ag19 B2 Cr F8 O31.5 P8'
_chemical_formula_weight         5124.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V131 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-12-25 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.3120(10)
_cell_angle_beta                 74.5940(10)
_cell_angle_gamma                87.9370(10)
_cell_formula_units_Z            2
_cell_length_a                   17.2664(6)
_cell_length_b                   17.8141(6)
_cell_length_c                   29.2674(9)
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.782
_cell_measurement_theta_min      2.3115
_cell_volume                     8554.6(5)
_computing_cell_refinement       'SAINT V8.42'
_computing_data_collection
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-1'
_computing_data_reduction        'SAINT V8.42'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            193150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.805
_diffrn_reflns_theta_min         1.873
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_T_max  0.2620
_exptl_absorpt_correction_T_min  0.2238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       block
_exptl_crystal_F_000             4994
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.452
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2065
_refine_ls_number_reflns         40337
_refine_ls_number_restraints     3799
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0568P)^2^+37.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28543
_reflns_number_total             40337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02009c2.cif
_cod_data_source_block           mo_XR2025030_06_01_YL1_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7720045--7720046.cif.'
_cod_original_formula_sum        'C161.50 H157 Ag19 B2 Cr F8 O31.50 P8'
_cod_database_code               7720046
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.800
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              9348
_shelx_fab_checksum              18131