<i>M</i><sub>4</sub>Au<sub>12</sub>Ag<sub>32</sub>(<i>p</i>-MBA)<sub>30</sub> (<i>M</i> = Na, Cs) bimetallic monolayer-protected clusters: synthesis and structure.
Conn, Brian E.; Bhattarai, Badri; Atnagulov, Aydar; Yoon, Bokwon; Landman, Uzi; Bigioni, Terry P.; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 987–993; doi:10.1107/S2056989018008393

data_2312115
_publ_section_title
;
 <i>M</i><sub>4</sub>Au<sub>12</sub>Ag<sub>32</sub>(<i>p</i>-MBA)<sub>30</sub>
 (<i>M</i> = Na, Cs) bimetallic monolayer-protected clusters: synthesis
 and structure.
;
_journal_coeditor_code           WM5444
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              987
_journal_page_last               993
_journal_paper_doi               10.1107/S2056989018008393
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ag32 Au12 (C7 H5 O2 S1)30'
_chemical_formula_moiety         'C210 H150 Ag32 Au12 O60 S30'
_chemical_formula_sum            'C210 H150 Ag32 Au12 O60 S30'
_chemical_formula_weight         10410.53
_chemical_name_systematic
;
Triacontakis[(4-carboxylatophenyl)sulfanido]dodecagolddotriacontasilver
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_a                   25.7341(3)
_cell_length_b                   25.7341(3)
_cell_length_c                   124.079(4)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.42
_cell_measurement_theta_min      4.05
_cell_volume                     71162(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX Duo CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       142
_diffrn_reflns_limit_l_min       -134
_diffrn_reflns_number            182413
_diffrn_reflns_theta_full        62.417
_diffrn_reflns_theta_max         62.417
_diffrn_reflns_theta_min         2.106
_exptl_absorpt_coefficient_mu    18.646
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             28932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.544
_refine_diff_density_min         -1.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         12622
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0801P)^2^+2212.5481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                11138
_reflns_number_total             12622
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_fobs_code 2312115