A Dual Purpose Strategy to Endow Gold Nanoclusters with Both Catalysis Activity and Water Solubility.
Zhao, Yan; Zhuang, Shengli; Liao, Lingwen; Wang, Chengming; Xia, Nan; Gan, Zibao; Gu, Wanmiao; Li, Jin; Deng, Haiteng; Wu, Zhikun; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b11017

data_4133891
_publ_section_title
;
 A Dual Purpose Strategy to Endow Gold Nanoclusters with Both Catalysis
 Activity and Water Solubility.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11017
_journal_year                    2019
_chemical_formula_moiety         'C220 H330 Au40 S22'
_chemical_formula_sum            'C220 H330 Au40 S22'
_chemical_formula_weight         11558.94
_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             2018-03-12
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_cell_angle_alpha                87.060(3)
_cell_angle_beta                 89.023(3)
_cell_angle_gamma                83.801(3)
_cell_formula_units_Z            2
_cell_length_a                   22.007(2)
_cell_length_b                   24.624(3)
_cell_length_c                   28.245(3)
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     15195(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            105770
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.709
_diffrn_reflns_theta_min         2.005
_exptl_absorpt_coefficient_mu    19.406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_description       block
_exptl_crystal_F_000             10321
_platon_squeeze_details
;
TITL 20180306zkP -1_0m_a    R = 0.13
CELL   22.0070   24.6240   28.2450     87.06     89.02     83.80
SPGR P-1
Q101 0.358 0.771 0.185 !      12.60 eA-3
Q102 0.290 0.768 0.103 !      12.35 eA-3
Q103 0.538 0.710 0.284 !      11.51 eA-3
Q104 0.109 0.765 0.202 !      11.43 eA-3
Q105 0.389 0.684 0.274 !      11.24 eA-3
Q106 0.609 0.765 0.299 !      10.89 eA-3
Q107 0.550 0.903 0.234 !      10.79 eA-3
Q108 0.298 0.777 0.281 !      10.76 eA-3
Q109 0.455 0.767 0.174 !      10.75 eA-3
Q110 0.328 0.932 0.313 !      10.66 eA-3
Q111 0.539 0.838 0.233 !      10.55 eA-3
Q112 0.438 0.852 0.155 !      10.52 eA-3
Q113 0.189 0.926 0.328 !      10.50 eA-3
Q114 0.350 0.685 0.041 !      10.17 eA-3
Q115 0.424 0.639 0.225 !      10.08 eA-3
Q116 0.547 0.658 0.206 !       9.82 eA-3
Q117 0.275 0.843 0.421 !       9.81 eA-3
Q118 0.385 0.787 0.343 !       9.80 eA-3
Q119 0.313 0.694 0.350 !       9.79 eA-3
Q120 0.522 0.652 0.266 !       9.69 eA-3
Q121 0.445 0.677 0.241 !       9.57 eA-3
Q122 0.260 0.596 0.094 !       9.57 eA-3
Q123 0.493 0.750 0.345 !       9.57 eA-3
Q124 0.702 0.845 0.177 !       9.56 eA-3
Q125 0.326 0.922 0.351 !       9.53 eA-3
Q126 0.506 0.810 0.352 !       9.53 eA-3
Q127 0.459 0.733 0.126 !       9.50 eA-3
Q128 0.282 0.730 0.280 !       9.48 eA-3
Q129 0.304 0.814 0.327 !       9.38 eA-3
Q130 0.312 0.735 0.398 !       9.37 eA-3
Q131 0.392 0.729 0.318 !       9.36 eA-3
Q132 0.273 0.698 0.319 !       9.27 eA-3
Q133 0.275 0.797 0.376 !       9.24 eA-3
Q134 0.288 0.864 0.209 !       9.23 eA-3
Q135 0.444 0.875 0.211 !       9.20 eA-3
Q136 0.271 0.745 0.139 !       9.16 eA-3
Q137 0.320 0.881 0.306 !       9.13 eA-3
Q138 0.491 0.773 0.263 !       9.13 eA-3
Q139 0.468 0.793 0.127 !       9.13 eA-3
C140 0.853 0.775 0.448 !       9.06 eA-3
C141 0.877 0.481 0.224 !       9.04 eA-3
Q142 0.171 0.906 0.366 !       9.02 eA-3
Q143 0.421 0.871 0.304 !       9.01 eA-3
Q144 0.244 0.801 0.243 !       8.98 eA-3
Q145 0.327 0.694 0.220 !       8.94 eA-3
Q146 0.523 0.560 0.139 !       8.93 eA-3
Q147 0.468 0.970 0.320 !       8.93 eA-3
Q148 0.327 0.839 0.288 !       8.93 eA-3
Q149 0.568 0.705 0.218 !       8.87 eA-3
Q150 0.476 0.754 0.209 !       8.87 eA-3
Q151 0.360 0.714 0.092 !       8.84 eA-3
Q152 0.553 0.797 0.140 !       8.80 eA-3
Q153 0.415 0.830 0.259 !       8.76 eA-3
Q154 0.224 0.611 0.248 !       8.76 eA-3
Q155 0.275 0.849 0.242 !       8.72 eA-3
Q156 0.446 0.889 0.172 !       8.70 eA-3
Q157 0.189 0.844 0.258 !       8.68 eA-3
Q158 0.451 0.711 0.103 !       8.61 eA-3
Q159 0.366 0.723 0.056 !       8.54 eA-3
Q160 0.312 0.881 0.265 !       8.54 eA-3
Q161 0.438 0.820 0.138 !       8.50 eA-3
Q162 0.470 0.991 0.282 !       8.50 eA-3
Q163 0.217 0.747 0.140 !       8.42 eA-3
Q164 0.289 0.862 0.383 !       8.42 eA-3
Q165 0.108 0.807 0.249 !       8.41 eA-3
Q166 0.244 0.757 0.201 !       8.34 eA-3
Q167 0.508 0.645 0.305 !       8.31 eA-3
Q168 0.390 0.595 0.121 !       8.26 eA-3
Q169 0.196 0.874 0.312 !       8.25 eA-3
Q170 0.459 0.930 0.284 !       8.24 eA-3
Q171 0.203 0.887 0.264 !       8.19 eA-3
Q172 0.411 0.801 0.274 !       8.19 eA-3
Q173 0.349 0.736 0.173 !       8.17 eA-3
Q174 0.256 0.795 0.405 !       8.13 eA-3
Q175 0.515 0.841 0.260 !       8.08 eA-3
Q176 0.537 0.569 0.101 !       8.05 eA-3
Q177 0.367 0.651 0.226 !       8.02 eA-3
Q178 0.532 0.898 0.277 !       8.01 eA-3
Q179 0.510 0.758 0.313 !       7.98 eA-3
Q180 0.337 0.569 0.259 !       7.94 eA-3
Q181 0.218 0.923 0.125 !       7.93 eA-3
Q182 0.525 0.863 0.220 !       7.92 eA-3
Q183 0.393 0.640 0.171 !       7.88 eA-3
Q184 0.452 0.964 0.261 !       7.88 eA-3
Q185 0.304 0.912 0.223 !       7.86 eA-3
Q186 0.282 0.774 0.313 !       7.83 eA-3
Q187 0.431 0.795 0.458 !       7.83 eA-3
Q188 0.805 0.844 0.288 !       7.81 eA-3
Q189 0.234 0.783 0.188 !       7.81 eA-3
Q190 0.454 0.829 0.477 !       7.81 eA-3
Q191 0.296 0.689 0.382 !       7.79 eA-3
Q192 0.188 0.904 0.299 !       7.79 eA-3
C193 0.968 0.475 0.280 !       7.74 eA-3
Q194 0.540 0.606 0.148 !       7.73 eA-3
Q195 0.392 0.823 0.390 !       7.73 eA-3
Q196 0.336 0.801 0.463 !       7.69 eA-3
Q197 0.493 0.780 0.305 !       7.67 eA-3
C198 0.432 0.188 0.256 !       7.65 eA-3
Q199 0.526 0.687 0.321 !       7.65 eA-3
;
_refine_diff_density_max         7.717
_refine_diff_density_min         -7.456
_refine_diff_density_rms         0.827
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2539
_refine_ls_number_reflns         55778
_refine_ls_number_restraints     4228
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+5763.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2926
_refine_ls_wR_factor_ref         0.3170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                41488
_reflns_number_total             55778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11017_si_002.cif
_cod_data_source_block           20180306zkdzy1_0m_a_sq
_cod_database_code               4133891
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C98-C100
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(S11) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C201) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(S21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C13(H13), C15(H15), C18(H18), C23(H23), C25(H25),
 C28(H28), C33(H33), C35(H35), C38(H38), C43(H43), C45(H45), C48(H48), C53(H53),
  C55(H55), C58(H58), C63(H63), C65(H65), C68(H68), C73(H73), C75(H75),
 C78(H78), C83(H83), C85(H85), C88(H88), C93(H93), C95(H95), C98(H98),
 C103(H103), C105(H105), C108(H108), C113(H113), C115(H115), C118(H118),
 C123(H123), C125(H125), C128(H128), C133(H133), C135(H135), C138(H138),
 C143(H143), C145(H145), C148(H148), C153(H153), C155(H155), C158(H158),
 C163(H163), C165(H165), C168(H168), C173(H173), C175(H175), C178(H178),
 C183(H183), C185(H185), C188(H188), C193(H193), C195(H195), C198(H198),
 C203(H203), C205(H205), C208(H208), C213(H213), C215(H215), C217(H217)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B),
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B),
  C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,
 H34B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B),
 C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B),
  C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,
 H57B), C59(H59A,H59B), C60(H60A,H60B), C62(H62A,H62B), C64(H64A,H64B),
 C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B), C72(H72A,H72B),
  C74(H74A,H74B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,
 H80B), C82(H82A,H82B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
 C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B), C94(H94A,H94B), C96(H96A,H96B),
  C97(H97A,H97B), C99(H99A,H99B), C100(H10C,H10D), C102(H10E,H10F), C104(H10G,
 H10H), C106(H10I,H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B),
 C112(H11C,H11D), C114(H11E,H11F), C116(H11G,H11H), C117(H11I,H11J), C119(H11K,
 H11L), C120(H12C,H12D), C122(H12E,H12F), C124(H12G,H12H), C126(H12I,H12J),
 C127(H12K,H12L), C129(H12M,H12N), C130(H13A,H13B), C132(H13C,H13D), C134(H13E,
 H13F), C136(H13G,H13H), C137(H13I,H13J), C139(H13K,H13L), C140(H14C,H14D),
 C142(H14E,H14F), C144(H14G,H14H), C146(H14I,H14J), C147(H14K,H14L), C149(H14M,
 H14N), C150(H15A,H15B), C152(H15C,H15D), C154(H15E,H15F), C156(H15G,H15H),
 C157(H15I,H15J), C159(H15K,H15L), C160(H16C,H16D), C162(H16E,H16F), C164(H16G,
 H16H), C166(H16I,H16J), C167(H16K,H16L), C169(H16M,H16N), C170(H17C,H17D),
 C172(H17E,H17F), C174(H17G,H17H), C176(H17I,H17J), C177(H17K,H17L), C179(H17M,
 H17N), C180(H18A,H18B), C182(H18C,H18D), C184(H18E,H18F), C186(H18G,H18H),
 C187(H18I,H18J), C189(H18K,H18L), C190(H19C,H19D), C192(H19E,H19F), C194(H19G,
 H19H), C196(H19I,H19J), C197(H19K,H19L), C199(H19M,H19N), C200(H20C,H20D),
 C202(H20E,H20F), C204(H20G,H20H), C206(H20I,H20J), C207(H20K,H20L), C209(H20M,
 H20N), C210(H21A,H21B), C212(H21C,H21D), C214(H21E,H21F), C216(H21G,H21H),
 C218(H21I,H21J), C219(H21K,H21L), C220(H22C,H22D)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'