Electronic state modulation of Ag<sub>30</sub> nanoclusters within a ring-shaped polyoxometalate.
Yanai, Daiki; Yonesato, Kentaro; Kikkawa, Soichi; Yamazoe, Seiji; Yamaguchi, Kazuya; Suzuki, Kosuke; Nanoscale 16 (2024) 18383–18388; doi:10.1039/d4nr02547d

data_1572581
_publ_section_title
;
 Electronic state modulation of Ag<sub>30</sub> nanoclusters within a
 ring-shaped polyoxometalate.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              18383
_journal_page_last               18388
_journal_paper_doi               10.1039/d4nr02547d
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'Ag30 O184 P8 W48'
_chemical_formula_weight         15252.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-06 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.2143(3)
_cell_length_b                   32.2143(3)
_cell_length_c                   27.1465(4)
_cell_measurement_reflns_used    33425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.9980
_cell_measurement_theta_min      0.9340
_cell_volume                     28171.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       'RAPID AUTO (Rigaku OD)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'PILATUS3 X CdTe 1 M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'SPring-8 BL02B1'
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41344
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            196533
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.363
_diffrn_reflns_theta_max         14.974
_diffrn_reflns_theta_min         0.520
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark Blown'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             13108
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.365
_refine_diff_density_min         -3.202
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         14726
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1901P)^2^+47.4875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10271
_reflns_number_total             14726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr02547d2.cif
_cod_data_source_block           II
_cod_depositor_comments          'Adding full bibliography for 1572581.cif.'
_cod_original_cell_volume        28171.6(7)
_cod_database_code               1572581
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.895
_oxdiff_exptl_absorpt_empirical_full_min 0.489
_oxdiff_exptl_absorpt_empirical_full_max 2.424
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_shelx_res_checksum              61662
_shelx_fab_checksum              14469