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_1568750
_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 H204 Ag16 Cl24 O24 P8'
_chemical_formula_weight         7305.13
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-12-07 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                   25.6949(11)
_cell_length_b                   25.6949(11)
_cell_length_c                   41.525(3)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      27.7325
_cell_measurement_theta_min      2.613
_cell_volume                     23743(2)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_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  'Triumph graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            114119
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.793
_diffrn_reflns_theta_min         2.613
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
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    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10860
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         13384
_refine_ls_number_restraints     3609
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+830.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10021
_reflns_number_total             13384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr00571b2.cif
_cod_data_source_block           210318a_s_0m_sq
_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        23743(3)
_cod_database_code               1568750
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.873
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              91374
_shelx_hkl_checksum              21870
_shelx_fab_checksum              18849