Au<sub>10</sub>Ag<sub>17</sub>(TPP)<sub>10</sub>(SR)<sub>6</sub>Cl<sub>5</sub> nanocluster: structure, transformation and the origin of its photoluminescence.
Ma, Along; Wang, Jiawei; Kong, Jie; Ren, Yonggang; Wang, Yuxuan; Ma, Xiaoshuang; Zhou, Meng; Wang, Shuxin; Physical chemistry chemical physics : PCCP 25 (2023) 9772–9778; doi:10.1039/d3cp00459g

data_7246420
_publ_section_title
;
 Au<sub>10</sub>Ag<sub>17</sub>(TPP)<sub>10</sub>(SR)<sub>6</sub>Cl<sub>5</sub>
 nanocluster: structure, transformation and the origin of its
 photoluminescence.
;
_journal_issue                   14
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9772
_journal_page_last               9778
_journal_paper_doi               10.1039/d3cp00459g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C228 H168 Ag17 Au10 Cl5 F36 P10 S6'
_chemical_formula_sum            'C228 H168 Ag17 Au10 Cl5 F36 P10 S6'
_chemical_formula_weight         8074.38
_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_hydrogens   geom
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.869(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8454(7)
_cell_length_b                   30.9591(5)
_cell_length_c                   33.6076(10)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.25
_cell_measurement_theta_min      2.56
_cell_volume                     26408.7(12)
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1468
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            139034
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.940
_exptl_absorpt_coefficient_mu    6.985
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             15120
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.065
_refine_diff_density_max         10.835
_refine_diff_density_min         -5.123
_refine_diff_density_rms         0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2224
_refine_ls_number_reflns         50910
_refine_ls_number_restraints     3644
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3274
_refine_ls_wR_factor_ref         0.3722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26523
_reflns_number_total             50910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp00459g2.cif
_cod_data_source_block           exp_1406_auto
_cod_depositor_comments          'Adding full bibliography for 7246420.cif.'
_cod_database_code               7246420
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.200
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F11-C8 = F17-C8 = F175-C8
 1.3 with sigma of 0.01
 F150-C181 = F190-C181 = F152-C181
 1.3 with sigma of 0.01
 F190-C181 = F150-C181 = F152-C181
 1.3 with sigma of 0.01
 F152-C181 = F195-C181 = F190-C181 = F199-C181 = F150-C181 = F83-C181
 1.3 with sigma of 0.01
 F152-F190 \\sim F190-F150
 with sigma of 0.02
3. Restrained planarity
 P01B, C189, C15, C227, C9, C259, C10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
S00T \\sim C27 \\sim C26 \\sim C109 \\sim C48 \\sim C64 \\sim C55: within 3.8A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 3.8A
Uanis(P01B) = Uanis(C189) = Uanis(C15) = Uanis(C227) = Uanis(C10) = Uanis(C259)
= Uanis(C9) = Uanis(C102) = Uanis(C261) = Uanis(C216) = Uanis(C308) =
Uanis(C11) = Uanis(C245)
Uanis(P01B) = Uanis(C211) = Uanis(C264) = Uanis(C303) = Uanis(C285) =
Uanis(C271) = Uanis(C251)
Uanis(P01C) = Uanis(C231) = Uanis(C309) = Uanis(C244) = Uanis(C7) = Uanis(C247)
= Uanis(C13)
Uanis(P01C) = Uanis(C295) = Uanis(C138) = Uanis(C14) = Uanis(C288) =
Uanis(C324) = Uanis(C322)
5. 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
6. Others
 Fixed Sof: F150(0.5) F152(0.5) F190(0.5) F83(0.5) F195(0.5) F199(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C48(H48), C55(H55), C12(H12), C22(H22), C161(H161), C93(H93),
 C103(H103), C92(H92), C65(H65), C124(H124), C166(H166), C129(H129), C110(H110),
  C170(H170), C165(H165), C3(H3), C17(H17), C59(H59), C51(H51), C61(H61),
 C187(H187), C203(H203), C153(H153), C89(H89), C67(H67), C31(H31), C25(H25),
 C47(H47), C42(H42), C81(H81), C75(H75), C168(H168), C117(H117), C76(H76),
 C96(H96), C88(H88), C134(H134), C57(H57), C6(H6), C91(H91), C98(H98), C37(H37),
  C63(H63), C20(H20), C16(H16), C122(H122), C87(H87), C185(H185), C186(H186),
 C246(H246), C172(H172), C107(H107), C2(H2), C66(H66), C120(H120), C90(H90),
 C126(H126), C56(H56), C142(H142), C136(H136), C141(H141), C131(H131), C62(H62),
  C94(H94), C144(H144), C230(H230), C173(H173), C111(H111), C221(H221),
 C192(H192), C169(H169), C118(H118), C106(H106), C155(H155), C193(H193),
 C160(H160), C104(H104), C119(H119), C279(H279), C128(H128), C108(H108),
 C54(H54), C196(H196), C252(H252), C171(H171), C162(H162), C130(H130), C95(H95),
  C282(H282), C195(H195), C201(H201), C167(H167), C158(H158), C218(H218),
 C207(H207), C68(H68), C19(H19), C132(H132), C188(H188), C217(H217), C256(H256),
  C184(H184), C209(H209), C180(H180), C335(H335), C280(H280), C205(H205),
 C235(H235), C200(H200), C219(H219), C97(H97), C79(H79), C199(H199), C232(H232),
  C316(H316), C268(H268), C234(H234), C123(H123), C121(H121), C182(H182),
 C249(H249), C177(H177), C213(H213), C194(H194), C283(H283), C5(H5), C290(H290),
  C226(H226), C214(H214), C228(H228), C114(H114), C159(H159), C78(H78),
 C178(H178), C229(H229), C319(H319), C222(H222), C174(H174), C208(H208),
 C293(H293), C364(H364), C240(H240), C251(H251), C271(H271), C285(H285),
 C303(H303), C264(H264), C309(H309), C244(H244), C7(H7), C247(H247), C13(H13),
 C261(H261), C245(H245), C11(H11), C308(H308), C216(H216), C138(H138), C14(H14),
  C288(H288), C324(H324), C322(H322), C9(H9), C259(H259), C10(H10), C227(H227),
 C15(H15)
7.b Fitted hexagon refined as free rotating group:
 C27(C26,C109,C48,C64,C55), C18(C12,C22,C161,C93,C103), C21(C92,C65,C124,C166,
 C129), C24(C110,C170,C165,C3,C17), C1(C59,C53,C51,C74,C61), C30(C187,C203,C153,
 C89,C67), C33(C31,C82,C25,C58,C47), C34(C42,C81,C75,C168,C117), C40(C76,C96,
 C88,C134,C57), C41(C6,C60,C91,C52,C98), C43(C37,C63,C20,C16,C122), C45(C87,
 C185,C186,C246,C172), C49(C107,C125,C2,C46,C66), C70(C120,C115,C90,C179,C126),
 C71(C56,C142,C136,C141,C131), C72(C62,C94,C144,C230,C173), C84(C111,C221,C192,
 C169,C118), C85(C106,C155,C193,C160,C104), C86(C119,C279,C128,C108,C54),
 C99(C196,C252,C171,C162,C130), C105(C95,C282,C195,C201,C167), C112(C158,C218,
 C207,C68,C19), C116(C132,C188,C217,C256,C184), C133(C209,C180,C335,C280,C205),
 C140(C235,C200,C219,C97,C79), C143(C199,C232,C316,C268,C234), C145(C123,C121,
 C182,C249,C177), C148(C213,C194,C283,C5,C290), C149(C226,C214,C228,C114,C159),
 C157(C78,C178,C229,C319,C222), C164(C174,C208,C293,C364,C240), C211(C251,C271,
 C285,C303,C264), C231(C309,C244,C7,C247,C13), C261(C102,C245,C11,C308,C216),
 C295(C138,C14,C288,C324,C322), C9(C259,C10,C227,C15,C189)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              99229
_shelx_fab_checksum              14174
_olex2_submission_special_instructions 'No special instructions were received'