Confining an Ag<sub>10</sub> Core in an Ag<sub>12</sub> Shell: A Four-Electron Superatom with Enhanced Photoluminescence upon Crystallization.
Khatun, Esma; Bodiuzzaman, Mohammad; Sugi, Korath Shivan; Chakraborty, Papri; Paramasivam, Ganesan; Dar, Wakeel Ahmed; Ahuja, Tripti; Antharjanam, Sudhadevi; Pradeep, Thalappil; ACS nano  (2019) –; doi:10.1021/acsnano.9b01189

data_4514410
_publ_section_title
;
 Confining an Ag<sub>10</sub> Core in an Ag<sub>12</sub> Shell: A
 Four-Electron Superatom with Enhanced Photoluminescence upon
 Crystallization.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.9b01189
_journal_year                    2019
_chemical_formula_moiety         'C200 H204 Ag22 Cl4 P8 S12'
_chemical_formula_sum            'C200 H204 Ag22 Cl4 P8 S12'
_chemical_formula_weight         5755.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4007(9)
_cell_length_b                   19.4007(9)
_cell_length_c                   57.9021(18)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.93
_cell_volume                     21793.6(16)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            42397
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        20.864
_diffrn_reflns_theta_max         20.864
_diffrn_reflns_theta_min         2.934
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             11272
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+4573.8755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.3121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3599
_reflns_number_total             5629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn9b01189_si_001.cif
_cod_data_source_block           ag22
_cod_original_cell_volume        21794(2)
_cod_database_code               4514410
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              49539
_shelx_hkl_checksum              47924