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_1568751
_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            'C276 H176 Ag16 O56 P8'
_chemical_formula_weight         6361.84
_chemical_name_common            '[Ag16(AnCO2)12(Fu3P)8].(OH)2.6H2O'
_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
_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                120
_cell_formula_units_Z            3
_cell_length_a                   23.1930(3)
_cell_length_b                   23.1930(3)
_cell_length_c                   42.6267(5)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      2.43
_cell_volume                     19857.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL or DIAMOND'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            8010
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.168
_diffrn_reflns_theta_min         2.432
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.336
_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    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9456
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.661
_exptl_transmission_factor_min   0.565
_platon_squeeze_details
;
;
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.164
_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     572
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0767
_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^)+(0.0864P)^2^+114.5029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5604
_reflns_number_total             8010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr00571b2.cif
_cod_data_source_block           PP
_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        19857.6(6)
_cod_database_code               1568751
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.683
_shelx_res_checksum              97626
_shelx_hkl_checksum              26751