A novel double-helical-kernel evolution pattern of gold nanoclusters: alternate single-stranded growth at both ends.
Dong, Hongwei; Liao, Lingwen; Zhuang, Shengli; Yao, Chuanhao; Chen, Jishi; Tian, Shubo; Zhu, Min; Liu, Xu; Li, Lingling; Wu, Zhikun; Nanoscale 9 (2017) 3742–3746; doi:10.1039/c6nr09724c

data_1545120
_publ_section_title
;
 A novel double-helical-kernel evolution pattern of gold nanoclusters:
 alternate single-stranded growth at both ends.
;
_journal_issue                   11
_journal_name_full               Nanoscale
_journal_page_first              3742
_journal_page_last               3746
_journal_paper_doi               10.1039/c6nr09724c
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C156 H283 Au42 S26'
_chemical_formula_sum            'C156 H286 Au42 S26'
_chemical_formula_weight         11267.98
_chemical_name_systematic        Au42(SC6H11)26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-12-17 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                78.427(3)
_cell_angle_beta                 80.789(3)
_cell_angle_gamma                62.667(2)
_cell_formula_units_Z            2
_cell_length_a                   20.6257(11)
_cell_length_b                   20.7452(11)
_cell_length_c                   30.3877(16)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.24
_cell_measurement_theta_min      2.42
_cell_volume                     11281.4(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      172.99
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            151316
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         2.423
_exptl_absorpt_coefficient_mu    52.356
_exptl_absorpt_correction_T_max  0.0211
_exptl_absorpt_correction_T_min  0.0001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1677 before and 0.1037 after correction.
The Ratio of minimum to maximum transmission is 0.0047.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.317
_exptl_crystal_description       block
_exptl_crystal_F_000             9912
_refine_diff_density_max         10.495
_refine_diff_density_min         -6.544
_refine_diff_density_rms         1.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2017
_refine_ls_number_reflns         38006
_refine_ls_number_restraints     1244
_refine_ls_restrained_S_all      1.489
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_gt           0.1663
_refine_ls_shift/su_max          0.009
_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          0.3875
_refine_ls_wR_factor_ref         0.4088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25534
_reflns_number_total             38006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nr09724c2.cif
_cod_data_source_block           160520
_cod_depositor_comments
'Adding full bibliography for 1545119--1545120.cif.'
_cod_database_code               1545120
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C84-C79 = C83-C84 = C80-C81
 1.52 with sigma of 0.02
 C79-C80
 1.52 with sigma of 0.02
 C83-C81
 2.48 with sigma of 0.02
 C84-C80
 2.48 with sigma of 0.02
 C83-C81
 2.48 with sigma of 0.02
 C82-C81
 1.52 with sigma of 0.02
 C84-C82
 2.48 with sigma of 0.02
 C84-S14
 2.74 with sigma of 0.02
 C80-C84
 2.49 with sigma of 0.02
 C83-C82
 1.52 with sigma of 0.02
 C81-C83
 2.48 with sigma of 0.02
 C83-C79
 2.48 with sigma of 0.02
 C17-C15
 2.48 with sigma of 0.02
 C14-C15
 1.52 with sigma of 0.02
 C14-C13 = C18-C13 = C17-C18 = C17-C16 = C15-C16
 1.52 with sigma of 0.02
 C14-C16
 2.48 with sigma of 0.02
 C153-C154 = C155-C154 = C155-C156 = C151-C156 = C152-C151 = C152-C153
 1.52 with sigma of 0.02
 C55-C56 = C55-C60 = C60-C59 = C58-C59 = C56-C57 = C58-C57
 1.52 with sigma of 0.02
 C56-C60 = C55-C59 = C56-C58 = C57-C59 = C55-C57
 2.48 with sigma of 0.02
 S14-C79
 1.78 with sigma of 0.02
 S10-C55
 1.78 with sigma of 0.02
 S13-C73
 1.78 with sigma of 0.02
 C73-C78
 1.52 with sigma of 0.02
 C74-C78
 2.48 with sigma of 0.02
 C78-C73 = C74-C75 = C74-C73
 1.52 with sigma of 0.02
 C78-C77 = C76-C77 = C76-C75 = C74-C75
 1.52 with sigma of 0.02
 C74-C76 = C78-C76 = C77-C75
 2.48 with sigma of 0.02
 C74-C129
 2.8 with sigma of 0.02
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
S14 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
S3 \\sim C13 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
S10 \\sim C55 \\sim C60 \\sim C59 \\sim C58 \\sim C57 \\sim C56: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
S1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
S5 \\sim C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
S13 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
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(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\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: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43),
 C49(H49), C61(H61), C67(H67), C73(H73), C79(H79), C85(H85), C91(H91), C97(H97),
  C103(H103), C109(H109), C115(H115), C121(H121), C127(H127), C133(H133),
 C139(H139), C145(H145), C151(H151)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,
 H76B), C77(H77A,H77B), C78(H78A,H78B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
  C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10C,H10D), C101(H10E,H10F), C102(H10G,H10H), C104(H10I,
 H10J), C105(H10K,H10L), C106(H10M,H10N), C107(H10O,H10P), C108(H10Q,H10R),
 C110(H11C,H11D), C111(H11E,H11F), C112(H11G,H11H), C113(H11I,H11J), C114(H11K,
 H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T),
 C120(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J), C125(H12K,
 H12L), C126(H12M,H12N), C128(H12O,H12P), C130(H13A,H13B), C131(H13C,H13D),
 C132(H13E,H13F), C134(H13G,H13H), C135(H13I,H13J), C136(H13K,H13L), C137(H13M,
 H13N), C138(H13O,H13P), C140(H14C,H14D), C141(H14E,H14F), C142(H14G,H14H),
 C143(H14I,H14J), C144(H14K,H14L), C146(H14M,H14N), C147(H14O,H14P), C148(H14Q,
 H14R), C149(H14S,H14T), C150(H15C,H15D), C152(H15E,H15F), C153(H15G,H15H),
 C154(H15I,H15J), C155(H15K,H15L), C156(H15M,H15N)
;
_shelx_res_checksum              63694
_shelx_hkl_checksum              79621
_olex2_submission_special_instructions 'No special instructions were received'