Controlled aggregation of Pt/PtH/Rh/RhH doped silver superatomic nanoclusters into 16-electron supermolecules.
Chiu, Tzu-Hao; Pillay, Michael N.; Wu, Ying-Yann; Niihori, Yoshiki; Negishi, Yuichi; Chen, Jie-Ying; Chen, Yuan Jang; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Chemical science 15 (2024) 14660–14667; doi:10.1039/d4sc02920h

data_1572382
_publ_section_title
;
 Controlled aggregation of Pt/PtH/Rh/RhH doped silver superatomic
 nanoclusters into 16-electron supermolecules.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14660
_journal_page_last               14667
_journal_paper_doi               10.1039/d4sc02920h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C102 H238 Ag33 O34 P17 Pt2 S34'
_chemical_formula_weight         7575.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.569(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.680(3)
_cell_length_c                   28.939(4)
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.42
_cell_volume                     21118(6)
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       52
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            91475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.472
_exptl_absorpt_coefficient_mu    4.814
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_description       block
_exptl_crystal_F_000             14512
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.805
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         18602
_refine_ls_number_restraints     359
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+631.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16693
_reflns_number_total             18602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02920h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1572381--1572383.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572382
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.699
_shelx_res_checksum              1170
_shelx_hkl_checksum              78867