An Au<sub>5</sub>Ag<sub>12</sub>(SR)<sub>9</sub>(dppf)<sub>4</sub> alloy nanocluster: structural determination and optical property and photothermal conversion investigation.
Wang, Jiawei; Ma, Along; Ren, Yonggang; Shen, Xuekairui; Wang, Yifei; Song, Caixia; Wang, Shuxin; Nanoscale 16 (2024) 9047–9054; doi:10.1039/d4nr00312h

data_1571311
_publ_section_title
;
 An Au<sub>5</sub>Ag<sub>12</sub>(SR)<sub>9</sub>(dppf)<sub>4</sub> alloy
 nanocluster: structural determination and optical property and
 photothermal conversion investigation.
;
_journal_issue                   18
_journal_name_full               Nanoscale
_journal_page_first              9047
_journal_page_last               9054
_journal_paper_doi               10.1039/d4nr00312h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C208 H139 Ag12 Au5 F54 Fe4 P8 S9'
_chemical_formula_sum            'C208 H139 Ag12 Au5 F54 Fe4 P8 S9'
_chemical_formula_weight         6703.16
_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_date             2024-01-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.805(2)
_cell_angle_beta                 110.205(2)
_cell_angle_gamma                97.054(2)
_cell_formula_units_Z            2
_cell_length_a                   21.5917(4)
_cell_length_b                   23.5980(5)
_cell_length_c                   26.7319(5)
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      3.26
_cell_volume                     12533.9(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      149.99(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.763
_diffrn_measurement_device_type  'XtaLAB Synergy R'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.763
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            141631
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.872
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    4.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.636
_refine_diff_density_min         -3.934
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2701
_refine_ls_number_reflns         60287
_refine_ls_number_restraints     3346
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1116P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39265
_reflns_number_total             60287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr00312h2.cif
_cod_data_source_block           au5ag12
_cod_depositor_comments          'Adding full bibliography for 1571311.cif.'
_cod_database_code               1571311
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.675
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F23-F07W
 2 with sigma of 0.02
 F23-F37
 2 with sigma of 0.02
 F37-F07W
 2 with sigma of 0.02
 F06U-F34
 2 with sigma of 0.02
 F5-F34
 2 with sigma of 0.02
 F5-F06U
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C178 \\sim F06Q \\sim F05L \\sim F20: within 3.8A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 3.8A
C208 \\sim F07G \\sim F06L \\sim F8: within 3.8A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 3.8A
C206 \\sim F34: within 3.8A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 3.8A
C20 \\sim P4: within 3.8A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 3.8A
C148 \\sim C27 \\sim F044 \\sim F02W \\sim F4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C76 \\sim C206 \\sim F5 \\sim F34 \\sim F06U: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C45 \\sim C104 \\sim F1 \\sim F04D \\sim F17: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C32 \\sim C147 \\sim C184 \\sim C172 \\sim C76 \\sim C206 \\sim C205 \\sim F34
\\sim F06U \\sim F5: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C179 \\sim C144 \\sim C78 \\sim C208 \\sim F07G \\sim F06L \\sim F8 \\sim C56
\\sim C2 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C42 \\sim C54 \\sim C130 \\sim C35 \\sim C45 \\sim C203 \\sim C104 \\sim F1
\\sim F17 \\sim F04D: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C18(H18), C26(H26), C28(H28), C30(H30), C36(H36),
 C38(H38), C48(H48), C50(H50), C52(H52), C54(H54), C57(H57), C59(H59), C67(H67),
  C71(H71), C73(H73), C79(H79), C81(H81), C83(H83), C85(H85), C87(H87),
 C89(H89), C95(H95), C97(H97), C99(H99), C101(H101), C105(H105), C107(H107),
 C109(H109), C111(H111), C117(H117), C119(H119), C121(H121), C125(H125),
 C127(H127), C129(H129), C133(H133), C135(H135), C145(H145), C147(H147),
 C151(H151), C155(H155), C159(H159), C161(H161), C163(H163), C165(H165),
 C167(H167), C169(H169), C173(H173), C175(H175), C177(H177), C181(H181),
 C185(H185), C189(H189), C191(H191), C193(H193), C195(H195), C197(H197),
 C199(H199), C203(H203), C205(H205), C1(H1), C3(H3), C9(H9), C17(H17),
 C108(H108), C56(H56), C110(H110), C31(H31), C112(H112), C58(H58), C114(H114),
 C11(H11), C116(H116), C60(H60), C118(H118), C120(H120), C62(H62), C19(H19),
 C124(H124), C64(H64), C126(H126), C35(H35), C128(H128), C66(H66), C5(H5),
 C132(H132), C68(H68), C37(H37), C136(H136), C70(H70), C138(H138), C21(H21),
 C140(H140), C72(H72), C142(H142), C39(H39), C144(H144), C74(H74), C146(H146),
 C13(H13), C150(H150), C41(H41), C154(H154), C23(H23), C80(H80), C158(H158),
 C43(H43), C160(H160), C82(H82), C162(H162), C84(H84), C166(H166), C168(H168),
 C170(H170), C25(H25), C172(H172), C88(H88), C174(H174), C47(H47), C90(H90),
 C15(H15), C180(H180), C92(H92), C94(H94), C186(H186), C188(H188), C96(H96),
 C190(H190), C194(H194), C6(H6), C196(H196), C100(H100), C198(H198), C53(H53),
 C202(H202), C204(H204), C207(H207)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              61514
_shelx_hkl_checksum              18572
_shelx_fab_checksum              29523
_olex2_submission_special_instructions 'No special instructions were received'