Doping effect on a two-electron silver nanocluster.
Yen, Wei-Jung; Liao, Jian-Hong; Chiu, Tzu-Hao; Chen, Jie-Ying; Chen, Yuan Jang; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Nanoscale 16 (2024) 7011–7018; doi:10.1039/d4nr00326h

data_1571162
_publ_section_title
;
 Doping effect on a two-electron silver nanocluster.
;
_journal_issue                   14
_journal_name_full               Nanoscale
_journal_page_first              7011
_journal_page_last               7018
_journal_paper_doi               10.1039/d4nr00326h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C51 H116 Ag11 Cl4 F3 O19 P8 S17'
_chemical_formula_weight         3211.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.450(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1314(12)
_cell_length_b                   20.6403(11)
_cell_length_c                   25.9515(14)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.25
_cell_volume                     10605.6(10)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60351
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.028
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_description       prism
_exptl_crystal_F_000             6312
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.864
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         18458
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0382P)^2^+98.2095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15002
_reflns_number_total             18458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr00326h2.cif
_cod_data_source_block           Ag11
_cod_depositor_comments          'Adding full bibliography for 1571162.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571162
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              4796
_shelx_hkl_checksum              24504