Bulky Surface Ligands Promote Surface Reactivities of [Ag141X12(S-Adm)40](3+) (X = Cl, Br, I) Nanoclusters: Models for Multiple-Twinned Nanoparticles.
Ren, Liting; Yuan, Peng; Su, Haifeng; Malola, Sami; Lin, Shuichao; Tang, Zichao; Teo, Boon K.; Häkkinen, Hannu; Zheng, Lansun; Zheng, Nanfeng; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b07926

data_4126424
_publ_section_title
;
 Bulky Surface Ligands Promote Surface Reactivities of
 [Ag141X12(S-Adm)40](3+) (X = Cl, Br, I) Nanoclusters: Models for
 Multiple-Twinned Nanoparticles.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07926
_journal_year                    2017
_chemical_formula_moiety         'C400 H600 Ag141 Cl12 S40'
_chemical_formula_sum            'C400 H600 Ag141 Cl12 S40'
_chemical_formula_weight         22326.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.3815(6)
_cell_length_b                   47.0310(7)
_cell_length_c                   46.147(2)
_cell_measurement_reflns_used    14979
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.4620
_cell_measurement_theta_min      3.2950
_cell_volume                     61597(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
  1 omega    4.00  106.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3610   77.0000   60.0000 204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0241006000
_diffrn_orient_matrix_UB_12      0.0002597000
_diffrn_orient_matrix_UB_13      -0.0042530000
_diffrn_orient_matrix_UB_21      -0.0059241000
_diffrn_orient_matrix_UB_22      0.0068032000
_diffrn_orient_matrix_UB_23      0.0132158000
_diffrn_orient_matrix_UB_31      0.0034301000
_diffrn_orient_matrix_UB_32      0.0134785000
_diffrn_orient_matrix_UB_33      -0.0064650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.1276
_diffrn_reflns_Laue_measured_fraction_full 0.810
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            86023
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.817
_diffrn_reflns_theta_min         3.142
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    2.407
_exptl_crystal_description       block
_exptl_crystal_F_000             41884
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.129
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2290
_refine_ls_number_reflns         45130
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0993P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28144
_reflns_number_total             45130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07926_si_003.cif
_cod_data_source_block           rlt150924-2a_sqd
_cod_original_cell_volume        61598(4)
_cod_database_code               4126424
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 90.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C151-C9CA
 1.554 with sigma of 0.02
 C9CA-C2AA
 1.527 with sigma of 0.02
 C3AA-C215
 1.511 with sigma of 0.02
 C3AA-C195
 2.506 with sigma of 0.02
 C3AA-C1AA
 1.546 with sigma of 0.02
 C1AA-C5AA
 1.504 with sigma of 0.02
 C2AA-C214
 1.511 with sigma of 0.02
 C214-C1AA
 1.546 with sigma of 0.02
 C4AA-C2AA
 1.536 with sigma of 0.02
 C2AA-C9CA
 1.527 with sigma of 0.02
 C260-C197
 1.54 with sigma of 0.02
 C260-C190
 1.54 with sigma of 0.02
 C260-C163
 1.54 with sigma of 0.02
 C9CA-C214
 2.506 with sigma of 0.04
 C9CA-C5AA
 2.507 with sigma of 0.04
 C9CA-C195
 2.537 with sigma of 0.04
 C9CA-C4AA
 2.495 with sigma of 0.04
 C3AA-C214
 2.512 with sigma of 0.04
 C3AA-C4AA
 2.483 with sigma of 0.04
 C3AA-C5AA
 2.491 with sigma of 0.04
 C1AA-C215
 2.491 with sigma of 0.04
 C1AA-C4AA
 2.92 with sigma of 0.04
 C1AA-C2AA
 2.491 with sigma of 0.04
 C1AA-C195
 2.945 with sigma of 0.04
 C1AA-C9CA
 2.945 with sigma of 0.04
 C2AA-C5AA
 2.9 with sigma of 0.04
 C2AA-C195
 2.95 with sigma of 0.04
 C2AA-C1AA
 2.491 with sigma of 0.04
 C2AA-C215
 2.512 with sigma of 0.04
 C2AA-C3AA
 2.931 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C214) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C260)
\\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C184) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C214) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C260) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C177)
\\sim Ueq, Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C107) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C227)
\\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C151) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C8AA(H8AA), C17(H17), C28(H28), C35(H35), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C50(H50), C52(H52), C56(H56), C60(H60), C69(H69), C70(H70),
  C78(H78), C81(H81), C83(H83), C88(H88), C91(H91), C94(H94), C95(H95),
 C100(H100), C102(H102), C105(H105), C106(H106), C111(H111), C113(H113),
 C114(H114), C116(H116), C118(H118), C120(H120), C136(H136), C137(H137),
 C139(H139), C140(H140), C141(H141), C144(H144), C149(H149), C150(H150),
 C157(H157), C160(H160), C168(H168), C172(H172), C178(H178), C187(H187),
 C199(H199), C205(H205), C216(H216), C226(H226), C235(H235), C243(H243),
 C245(H245), C253(H253), C260(H260), C263(H263), C271(H271), C2AA(H2AA),
 C215(H215), C1AA(H1AA)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C27(H27A,H27B),
  C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C40(H40A,H40B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B),
 C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B), C54(H54A,H54B), C59(H59A,H59B),
  C61(H61A,H61B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B),
 C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B),
  C80(H80A,H80B), C82(H82A,H82B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,
 H86B), C87(H87A,H87B), C5BA(H5BA,H5BB), C90(H90A,H90B), C92(H92A,H92B),
 C93(H93A,H93B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B),
  C101(H10A,H10B), C103(H10C,H10D), C104(H10E,H10F), C107(H10G,H10H), C108(H10I,
 H10J), C109(H10K,H10L), C110(H11C,H11D), C112(H11E,H11F), C117(H11G,H11H),
 C119(H11I,H11J), C122(H12A,H12B), C123(H12C,H12D), C124(H12E,H12F), C125(H12G,
 H12H), C127(H12I,H12J), C128(H12K,H12L), C129(H12M,H12N), C130(H13C,H13D),
 C131(H13E,H13F), C132(H13G,H13H), C134(H13I,H13J), C135(H13K,H13L), C138(H13M,
 H13N), C142(H14C,H14D), C143(H14E,H14F), C146(H14G,H14H), C147(H14I,H14J),
 C148(H14K,H14L), C152(H15A,H15B), C153(H15C,H15D), C155(H15E,H15F), C156(H15G,
 H15H), C158(H15I,H15J), C159(H15K,H15L), C163(H16A,H16B), C164(H16C,H16D),
 C165(H16E,H16F), C169(H16G,H16H), C170(H17A,H17B), C171(H17C,H17D), C173(H17E,
 H17F), C174(H17G,H17H), C176(H17I,H17J), C177(H17K,H17L), C179(H17M,H17N),
 C182(H18A,H18B), C184(H18C,H18D), C185(H18E,H18F), C189(H18G,H18H), C190(H19C,
 H19D), C193(H19E,H19F), C195(H19G,H19H), C197(H19I,H19J), C198(H19K,H19L),
 C200(H20A,H20B), C202(H20C,H20D), C209(H20E,H20F), C214(H21C,H21D), C220(H22C,
 H22D), C227(H22E,H22F), C232(H23C,H23D), C241(H24A,H24B), C269(H26A,H26B),
 C9CA(H9CA,H9CB), C5AA(H5AA,H5AB), C4AA(H4AA,H4AB), C3AA(H3AA,H3AB), C7AA(H7AA,
 H7AB)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20