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_1545119
_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         'C132 H242 Au34 S22'
_chemical_formula_sum            'C132 H242 Au34 S22'
_chemical_formula_weight         9231.42
_chemical_name_systematic        Au34(SC6H11)22
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0266(7)
_cell_length_b                   27.9405(8)
_cell_length_c                   28.5247(8)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.52
_cell_volume                     20743.1(10)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      172.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0870
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            188505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.384
_diffrn_reflns_theta_min         2.320
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    46.203
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1411 before and 0.1031 after correction.
The Ratio of minimum to maximum transmission is 0.2294.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.956
_exptl_crystal_description       block
_exptl_crystal_F_000             16288
_refine_diff_density_max         4.583
_refine_diff_density_min         -4.317
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         19001
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0858P)^2^+362.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17030
_reflns_number_total             19001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nr09724c2.cif
_cod_data_source_block           160512_zsl6_0ma
_cod_depositor_comments
'Adding full bibliography for 1545119--1545120.cif.'
_cod_database_code               1545119
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3.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), C55(H55), C61(H61)
3.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)
;
_shelx_res_checksum              2115
_shelx_hkl_checksum              89249
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'