Mono-cadmium vs Mono-mercury Doping of Au25 Nanoclusters.
Yao, Chuanhao; Lin, Yue-jian; Yuan, Jinyun; Liao, Lingwen; Zhu, Min; Weng, Lin-hong; Yang, Jinlong; Wu, Zhikun; Journal of the American Chemical Society 137 (2015) 15350–15353; doi:10.1021/jacs.5b09627

data_4129694
_publ_section_title
;
 Mono-cadmium vs Mono-mercury Doping of Au25 Nanoclusters.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15350
_journal_page_last               15353
_journal_paper_doi               10.1021/jacs.5b09627
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C158 H178 Au24 Cd S18'
_chemical_formula_weight         7493.67
_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-2013
_cell_angle_alpha                64.9550(10)
_cell_angle_beta                 64.749(2)
_cell_angle_gamma                80.851(2)
_cell_formula_units_Z            1
_cell_length_a                   16.1261(15)
_cell_length_b                   17.8530(16)
_cell_length_c                   18.2352(16)
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.26
_cell_volume                     4300.3(7)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22645
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.259
_exptl_absorpt_coefficient_mu    20.759
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.894
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3358
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.816
_refine_diff_density_min         -7.106
_refine_diff_density_rms         1.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         16626
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1660P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.2521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11356
_reflns_number_total             16626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b09627_si_002.cif
_cod_data_source_block           mo_50513b
_cod_database_code               4129694
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.682
_shelxl_version_number           2013-2
_shelx_res_checksum              39162
_shelx_hkl_checksum              95379