Mono- and hexa-palladium doped silver nanoclusters stabilized by dithiolates.
Barik, Subrat Kumar; Chiu, Tzu-Hao; Liu, Yu-Chiao; Chiang, Ming-Hsi; Gam, Franck; Chantrenne, Isaac; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Nanoscale 11 (2019) 14581–14586; doi:10.1039/c9nr05068j

data_1552123
_publ_section_title
;
 Mono- and hexa-palladium doped silver nanoclusters stabilized by
 dithiolates.
;
_journal_issue                   31
_journal_name_full               Nanoscale
_journal_page_first              14581
_journal_page_last               14586
_journal_paper_doi               10.1039/c9nr05068j
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C72 H168 Ag14 O24 P12 Pd6 S25'
_chemical_formula_weight         4739.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-23 deposited with the CCDC.    2019-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                118.2870(10)
_cell_angle_beta                 92.2040(10)
_cell_angle_gamma                105.1650(10)
_cell_formula_units_Z            1
_cell_length_a                   14.5737(7)
_cell_length_b                   17.0670(8)
_cell_length_c                   17.2156(8)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.36
_cell_volume                     3572.3(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0167
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.475
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_description       block
_exptl_crystal_F_000             2306
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         12533
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0236P)^2^+18.4529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10890
_reflns_number_total             12533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr05068j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1552122--1552123.cif.'
_cod_database_code               1552123
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.833
_shelx_res_checksum              65069