The positional isomerism in the bimetal nanocluster
He, Lizhong; He, Xinhai; wang, junbo; qu, yinhu; Su, Xiaolei; zheng, jioajiao; zhao, xiaoliang; CrystEngComm  (2020) –; doi:10.1039/D0CE01334J

data_7241316
_publ_section_title
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 The positional isomerism in the bimetal nanocluster
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01334J
_journal_year                    2020
_chemical_formula_moiety         'C280 H294 Ag32 Au12 P4 S26'
_chemical_formula_sum            'C280 H294 Ag32 Au12 P4 S26'
_chemical_formula_weight         10432.01
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2020-09-14 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                80.137(4)
_cell_angle_beta                 82.278(4)
_cell_angle_gamma                78.032(4)
_cell_formula_units_Z            2
_cell_length_a                   21.071(3)
_cell_length_b                   21.271(3)
_cell_length_c                   36.786(5)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.30
_cell_volume                     15807(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            140783
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.762
_diffrn_reflns_theta_min         1.976
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_description       block
_exptl_crystal_F_000             9804
_refine_diff_density_max         4.748
_refine_diff_density_min         -7.871
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3163
_refine_ls_number_reflns         73291
_refine_ls_number_restraints     1733
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1285P)^2^+867.7631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.3022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40867
_reflns_number_total             73291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01334j2.cif
_cod_data_source_block           20170224h2_0m
_cod_database_code               7241316
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C278-C279
 1.53 with sigma of 0.02
 C191-C190 = C269-C268
 1.53 with sigma of 0.02
 C261-C260
 1.53 with sigma of 0.02
 C277-C276
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C248 \\sim C249 \\sim C250 \\sim C251 \\sim C252 \\sim C253 \\sim C278 \\sim
C279: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq,
Uanis(C169) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C181) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C185) \\sim Ueq, Uanis(C186) \\sim Ueq,
Uanis(C187) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C189) \\sim Ueq,
Uanis(C190) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq,
Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq,
Uanis(C196) \\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C199) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C217) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C226) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq,
Uanis(C232) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C234) \\sim Ueq,
Uanis(C235) \\sim Ueq, Uanis(C236) \\sim Ueq, Uanis(C237) \\sim Ueq,
Uanis(C238) \\sim Ueq, Uanis(C239) \\sim Ueq, Uanis(C240) \\sim Ueq,
Uanis(C241) \\sim Ueq, Uanis(C242) \\sim Ueq, Uanis(C243) \\sim Ueq,
Uanis(C244) \\sim Ueq, Uanis(C245) \\sim Ueq, Uanis(C246) \\sim Ueq,
Uanis(C247) \\sim Ueq, Uanis(C248) \\sim Ueq, Uanis(C249) \\sim Ueq,
Uanis(C250) \\sim Ueq, Uanis(C251) \\sim Ueq, Uanis(C252) \\sim Ueq,
Uanis(C253) \\sim Ueq, Uanis(C254) \\sim Ueq, Uanis(C255) \\sim Ueq,
Uanis(C256) \\sim Ueq, Uanis(C257) \\sim Ueq, Uanis(C258) \\sim Ueq,
Uanis(C259) \\sim Ueq, Uanis(C260) \\sim Ueq, Uanis(C261) \\sim Ueq,
Uanis(C262) \\sim Ueq, Uanis(C263) \\sim Ueq, Uanis(C264) \\sim Ueq,
Uanis(C265) \\sim Ueq, Uanis(C266) \\sim Ueq, Uanis(C267) \\sim Ueq,
Uanis(C268) \\sim Ueq, Uanis(C269) \\sim Ueq, Uanis(C270) \\sim Ueq,
Uanis(C271) \\sim Ueq, Uanis(C272) \\sim Ueq, Uanis(C273) \\sim Ueq,
Uanis(C274) \\sim Ueq, Uanis(C275) \\sim Ueq, Uanis(C276) \\sim Ueq,
Uanis(C277) \\sim Ueq, Uanis(C278) \\sim Ueq, Uanis(C279) \\sim Ueq,
Uanis(C280) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C33(H33A,H33B), C41(H41A,H41B), C48(H48A,H48B), C74(H74A,H74B),
 C82(H82A,H82B), C90(H90A,H90B), C98(H98A,H98B), C106(H10A,H10B), C114(H11A,
 H11B), C122(H12A,H12B), C148(H14A,H14B), C174(H17A,H17B), C182(H18A,H18B),
 C190(H19A,H19B), C198(H19F,H19G), C206(H20A,H20B), C214(H21A,H21B), C222(H22A,
 H22B), C230(H23A,H23B), C238(H23F,H23G), C246(H24A,H24B), C260(H26A,H26B),
 C268(H26F,H26G), C276(H27A,H27B), C278(H27F,H27G)
4.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C34(H34A,H34B,H34C), C49(H49A,H49B,H49C), C75(H75A,H75B,
 H75C), C83(H83A,H83B,H83C), C91(H91A,H91B,H91C), C99(H99A,H99B,H99C),
 C107(H10C,H10D,H10E), C115(H11C,H11D,H11E), C123(H12C,H12D,H12E), C149(H14C,
 H14D,H14E), C175(H17C,H17D,H17E), C183(H18C,H18D,H18E), C191(H19C,H19D,H19E),
 C199(H19H,H19I,H19J), C207(H20C,H20D,H20E), C215(H21C,H21D,H21E), C223(H22C,
 H22D,H22E), C231(H23C,H23D,H23E), C239(H23H,H23I,H23J), C247(H24C,H24D,H24E),
 C261(H26C,H26D,H26E), C269(H26H,H26I,H26J), C277(H27C,H27D,H27E), C279(H27H,
 H27I,H27J), C280(H28A,H28B,H28C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
 C37(H37), C38(H38), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C70(H70), C71(H71), C72(H72), C73(H73), C80(H80), C79(H79), C78(H78),
 C77(H77), C86(H86), C87(H87), C88(H88), C89(H89), C94(H94), C95(H95), C96(H96),
  C97(H97), C102(H102), C103(H103), C104(H104), C105(H105), C110(H110),
 C111(H111), C112(H112), C113(H113), C118(H118), C119(H119), C120(H120),
 C121(H121), C125(H125), C126(H126), C127(H127), C128(H128), C129(H129),
 C131(H131), C132(H132), C133(H133), C134(H134), C135(H135), C137(H137),
 C138(H138), C139(H139), C140(H140), C141(H141), C144(H144), C145(H145),
 C146(H146), C147(H147), C151(H151), C152(H152), C153(H153), C154(H154),
 C155(H155), C157(H157), C158(H158), C159(H159), C160(H160), C161(H161),
 C163(H163), C164(H164), C165(H165), C166(H166), C167(H167), C170(H170),
 C171(H171), C172(H172), C173(H173), C178(H178), C179(H179), C180(H180),
 C181(H181), C186(H186), C187(H187), C188(H188), C189(H189), C194(H194),
 C195(H195), C196(H196), C197(H197), C202(H202), C203(H203), C204(H204),
 C205(H205), C210(H210), C211(H211), C212(H212), C213(H213), C218(H218),
 C219(H219), C220(H220), C221(H221), C226(H226), C227(H227), C228(H228),
 C229(H229), C234(H234), C235(H235), C236(H236), C237(H237), C242(H242),
 C243(H243), C244(H244), C245(H245), C250(H250), C251(H251), C252(H252),
 C253(H253), C256(H256), C257(H257), C258(H258), C259(H259), C264(H264),
 C265(H265), C266(H266), C267(H267), C272(H272), C273(H273), C274(H274),
 C275(H275)
4.d Fitted hexagon refined as free rotating group:
 C76(C81,C80,C79,C78,C77), C248(C249,C250,C251,C252,C253)
;
_olex2_submission_special_instructions 'No special instructions were received'