Synthesis, structural characterization and transformation of an eight-electron superatomic alloy, [Au@Ag<sub>19</sub>{S<sub>2</sub>P(OPr)<sub>2</sub>}<sub>12</sub>].
Lin, Yan-Ru; Kishore, Pilli V. V. N.; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.; Nanoscale 10 (2018) 6855–6860; doi:10.1039/c8nr00172c

data_1549071
_publ_section_title
;
 Synthesis, structural characterization and transformation of an
 eight-electron superatomic alloy,
 [Au@Ag<sub>19</sub>{S<sub>2</sub>P(OPr)<sub>2</sub>}<sub>12</sub>].
;
_journal_issue                   15
_journal_name_full               Nanoscale
_journal_page_first              6855
_journal_page_last               6860
_journal_paper_doi               10.1039/c8nr00172c
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C75 H175 Ag19 Au O24 P12 S24'
_chemical_formula_weight         4848.72
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1q5rk6
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-08 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.3727(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.6903(7)
_cell_length_b                   17.3784(4)
_cell_length_c                   30.3868(6)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.16
_cell_volume                     14697.9(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58750
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    3.984
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       plate
_exptl_crystal_F_000             9412
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.711
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         25525
_refine_ls_number_restraints     435
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0386P)^2^+216.6700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20994
_reflns_number_total             25525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nr00172c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1549071.cif.'
_cod_database_code               1549071
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66214