Sulfide-mediated growth of NIR luminescent Pd/Ag atomically precise nanoclusters.
Ni, Yu-Rong; Pillay, Michael N.; Chiu, Tzu-Hao; Liang, Hao; Kahlal, Samia; Chen, Jie-Ying; Chen, Yuan-Jang; Saillard, Jean-Yves; Liu, C. W.; Nanoscale 17 (2025) 1990–1996; doi:10.1039/d4nr04136d

data_1573388
_publ_section_title
;
 Sulfide-mediated growth of NIR luminescent Pd/Ag atomically precise
 nanoclusters.
;
_journal_issue                   4
_journal_name_full               Nanoscale
_journal_page_first              1990
_journal_page_last               1996
_journal_paper_doi               10.1039/d4nr04136d
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C74 H172 Ag16 Cl4 O24 P12 Pd S26'
_chemical_formula_weight         4625.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.2605(7)
_cell_length_b                   21.6169(8)
_cell_length_c                   18.9717(7)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_cell_volume                     7442.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         1.433
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       plate
_exptl_crystal_F_000             4540
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.571
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         18453
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+30.7193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16312
_reflns_number_total             18453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr04136d2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1573388--1573390.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573388
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              89970