Crystal Structure of Au<sub>30-<i>x</i></sub>Ag<sub> <i>x</i> </sub>(S-<i>t</i>Bu)<sub>18</sub> and Effect of the Ligand on Ag Alloying in Gold Nanomolecules.
Wijesinghe, Kalpani Hirunika; Sakthivel, Naga Arjun; Jones, Tanya; Dass, Amala; The journal of physical chemistry letters  (2020) 6312–6319; doi:10.1021/acs.jpclett.0c01330

data_8000446
_publ_section_title
;
 Crystal Structure of Au<sub>30-<i>x</i></sub>Ag<sub> <i>x</i>
 </sub>(S-<i>t</i>Bu)<sub>18</sub> and Effect of the Ligand on Ag Alloying
 in Gold Nanomolecules.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              6312
_journal_page_last               6319
_journal_paper_doi               10.1021/acs.jpclett.0c01330
_journal_year                    2020
_chemical_formula_moiety         'Ag5.27 Au24.73 C60 S18'
_chemical_formula_sum            'C60 Ag5.26 Au24.74 S18'
_chemical_formula_weight         6737.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.435(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1222(10)
_cell_length_b                   14.9693(6)
_cell_length_c                   40.2014(19)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.07
_cell_measurement_theta_min      2.37
_cell_volume                     14913.7(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7293
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73664
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        19.101
_diffrn_reflns_theta_max         19.101
_diffrn_reflns_theta_min         2.015
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    26.716
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.4101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.001
_exptl_crystal_description       plate
_exptl_crystal_F_000             11398
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         10.603
_refine_diff_density_min         -2.736
_refine_diff_density_rms         0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         11227
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.1176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+7615.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.3089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8229
_reflns_number_total             11227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz0c01330_si_002.cif
_cod_data_source_block           s2
_cod_depositor_comments          'Adding full bibliography for 8000446.cif.'
_cod_database_code               8000446
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.175
_shelx_estimated_absorpt_t_min   0.076
_olex2_refinement_description
;
1. Shared sites
{Au29, Ag29}
{Au25, Ag25}
{Au9, Ag9}
{Au28, Ag28}
{Au18, Ag18}
{Au24, Ag24}
{Au17, Ag17}
{Au4, Ag4}
{Au13, Ag13}
{Au14, Ag14}
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58
\\sim C59 \\sim C60: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Au29) = Uanis(Ag29)
Uanis(Au25) = Uanis(Ag25)
Uanis(Au9) = Uanis(Ag9)
Uanis(Au28) = Uanis(Ag28)
Uanis(Au18) = Uanis(Ag18)
Uanis(Au24) = Uanis(Ag24)
Uanis(Au17) = Uanis(Ag17)
Uanis(Au4) = Uanis(Ag4)
Uanis(Au13) = Uanis(Ag13)
Uanis(Au14) = Uanis(Ag14)
3. Others
 Sof(Ag29)=1-FVAR(1)
 Sof(Au29)=FVAR(1)
 Sof(Ag25)=1-FVAR(2)
 Sof(Au25)=FVAR(2)
 Sof(Ag9)=1-FVAR(3)
 Sof(Au9)=FVAR(3)
 Sof(Ag28)=1-FVAR(4)
 Sof(Au28)=FVAR(4)
 Sof(Ag18)=1-FVAR(5)
 Sof(Au18)=FVAR(5)
 Sof(Ag24)=1-FVAR(6)
 Sof(Au24)=FVAR(6)
 Sof(Ag17)=1-FVAR(7)
 Sof(Au17)=FVAR(7)
 Sof(Ag4)=1-FVAR(8)
 Sof(Au4)=FVAR(8)
 Sof(Ag13)=1-FVAR(9)
 Sof(Au13)=FVAR(9)
 Sof(Ag14)=1-FVAR(10)
 Sof(Au14)=FVAR(10)
;
_shelx_res_checksum              75139
_shelx_hkl_checksum              80695
_shelx_fab_checksum              29977
_olex2_submission_special_instructions 'No special instructions were received'