Structures and magnetism of mono-palladium and mono-platinum doped Au25(PET)18 nanoclusters.
Tian, Shubo; Liao, Lingwen; Yuan, Jinyun; Yao, Chuanhao; Chen, Jishi; Yang, Jinlong; Wu, Zhikun; Chemical communications (Cambridge, England) 52 (2016) 9873–9876; doi:10.1039/c6cc02698b

data_7124638
_publ_section_title
;
 Structures and magnetism of mono-palladium and mono-platinum doped
 Au25(PET)18 nanoclusters.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9873
_journal_page_last               9876
_journal_paper_doi               10.1039/c6cc02698b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C144 H162 Au24 Pd S18, 2(C7 H8)'
_chemical_formula_sum            'C158 H178 Au24 Pd S18'
_chemical_formula_weight         7487.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-05 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                65.152(2)
_cell_angle_beta                 64.342(2)
_cell_angle_gamma                81.391(4)
_cell_formula_units_Z            1
_cell_length_a                   16.1244(15)
_cell_length_b                   17.6398(17)
_cell_length_c                   17.7651(19)
_cell_measurement_reflns_used    2808
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.27
_cell_volume                     4129.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.273
_exptl_absorpt_coefficient_mu    21.596
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.011
_exptl_crystal_description       block
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         18037
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0394
_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^)+(0.03P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12898
_reflns_number_total             18037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02698b5.cif
_cod_data_source_block           qq
_cod_database_code               7124638
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.181
_shelx_res_checksum              34101
_shelx_hkl_checksum              70815