Monocarboxylate-protected two-electron <i>superatomic</i> silver nanoclusters with high photothermal conversion performance.
Wang, Hao-Hai; Wei, Jianyu; Bigdeli, Fahime; Rouhani, Farzaneh; Su, Hai-Feng; Wang, Ling-Xiao; Kahlal, Samia; Halet, Jean-François; Saillard, Jean-Yves; Morsali, Ali; Liu, Kuan-Guan; Nanoscale 15 (2023) 8245–8254; doi:10.1039/d3nr00571b

data_1568752
_publ_section_title
;
 Monocarboxylate-protected two-electron <i>superatomic</i> silver
 nanoclusters with high photothermal conversion performance.
;
_journal_issue                   18
_journal_name_full               Nanoscale
_journal_page_first              8245
_journal_page_last               8254
_journal_paper_doi               10.1039/d3nr00571b
_journal_volume                  15
_journal_year                    2023
_chemical_formula_sum            'C324 H228 Ag16 As8 O26'
_chemical_formula_weight         6862.33
_chemical_name_common            '[Ag16(C18H15As)8(C15H9O2)12](OH)2'
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-02 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.0591(2)
_cell_length_b                   31.0591(2)
_cell_length_c                   31.0591(2)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.27
_cell_volume                     29961.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL or DIAMOND'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0803
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            92316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.175
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             13584
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.838
_exptl_transmission_factor_min   0.677
_platon_squeeze_details
;
;
_refine_diff_density_max         0.505
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11454
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+7.6167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8343
_reflns_number_total             11454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr00571b2.cif
_cod_data_source_block           PP_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568750--1568753.cif.
;
_cod_original_cell_volume        29961.7(6)
_cod_database_code               1568752
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              13254
_shelx_hkl_checksum              76521