Design of atomically precise Au2Pd6 nanoclusters for boosting electrocatalytic hydrogen evolution on MoS2
Du, Yuanxin; Xiang, Ji; Ni, Kun; Yun, Yapei; Sun, Guodong; Yuan, Xiaoyou; Sheng, Hongting; Zhu, Yanwu; Zhu, Manzhou; Inorganic Chemistry Frontiers 5 (2018) 2948–; doi:10.1039/C8QI00697K

data_4349887
_publ_section_title
;
 Design of atomically precise Au2Pd6 nanoclusters for boosting
 electrocatalytic hydrogen evolution on MoS2
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2948
_journal_paper_doi               10.1039/C8QI00697K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C108 H78 Au2 F12 P4 Pd6 S10'
_chemical_formula_sum            'C108 H78 Au2 F12 P4 Pd6 S10'
_chemical_formula_weight         3080.51
_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
;
2017-12-26 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                114.7400(10)
_cell_angle_beta                 99.6240(10)
_cell_angle_gamma                103.165(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5057(13)
_cell_length_b                   14.3267(14)
_cell_length_c                   15.4396(15)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.53
_cell_volume                     2522.9(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23470
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.521
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.846
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0399
_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^+0.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7861
_reflns_number_total             10965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00697k2.cif
_cod_data_source_block           xx
_cod_database_code               4349887
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.513
_shelx_res_checksum              29443
_shelx_hkl_checksum              70811