Structural Oscillation Revealed in Gold Nanoparticles.
Xia, Nan; Yuan, Jinyun; Liao, Lingwen; Zhang, Wenhao; Li, Jin; Deng, Haiteng; Yang, Jinlong; Wu, Zhikun; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c02117

data_4135098
_publ_section_title
;
 Structural Oscillation Revealed in Gold Nanoparticles.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02117
_journal_year                    2020
_chemical_formula_moiety         'C120 H220 Au28 S20'
_chemical_formula_sum            'C120 H220 Au28 S20'
_chemical_formula_weight         7819.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.0184(7)
_cell_length_b                   26.2564(6)
_cell_length_c                   21.7846(5)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      3.53
_cell_volume                     19458.0(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.2125
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80173
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         3.530
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.973
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.2064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1954 before and 0.1222 after correction. The Ratio of minimum to maximum transmission is 0.2749. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.669
_exptl_crystal_description       prism
_exptl_crystal_F_000             13888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
TITL wmj18178_0C c c e      R = 0.10
CELL   34.0184   26.2564   21.7846     90.00     90.00     90.00
SPGR Ccca
Q101 0.614 0.242 0.165 !       6.21 eA-3
Q102 0.488 0.321 0.374 !       5.66 eA-3
Q103 0.386 0.250 0.250 !       5.62 eA-3
Q104 0.992 0.147 0.610 !       5.40 eA-3
Q105 0.031 0.250 0.516 !       5.30 eA-3
C106 0.230 0.148 0.328 !       5.15 eA-3
Q107 0.534 0.257 0.171 !       5.02 eA-3
Q108 0.485 0.188 0.095 !       4.61 eA-3
Q109 0.468 0.250 0.631 !       4.60 eA-3
Q110 0.076 0.141 0.446 !       4.57 eA-3
Q111 0.427 0.313 0.407 !       4.39 eA-3
Q112 0.427 0.343 0.103 !       4.27 eA-3
C113 0.756 0.007 0.430 !       4.02 eA-3
C114 0.745 0.329 0.754 !       3.95 eA-3
Q115 0.514 0.312 0.227 !       3.90 eA-3
Q116 0.486 0.157 0.935 !       3.89 eA-3
C117 0.795 0.179 0.157 !       3.86 eA-3
C118 0.802 0.414 0.422 !       3.80 eA-3
Q119 0.575 0.197 0.247 !       3.76 eA-3
Q120 0.576 0.328 0.227 !       3.71 eA-3
C121 0.807 0.039 0.384 !       3.67 eA-3
Q122 0.873 0.221 0.797 !       3.67 eA-3
Q123 0.398 0.285 0.279 !       3.54 eA-3
Q124 0.505 0.360 0.271 !       3.48 eA-3
Q125 0.450 0.227 0.326 !       3.41 eA-3
Q126 0.319 0.250 0.250 !       3.40 eA-3
Q127 0.472 0.233 0.376 !       3.33 eA-3
C128 0.243 0.406 0.152 !       3.32 eA-3
C129 0.250 0.500 0.336 !       3.31 eA-3
C130 0.807 0.157 0.144 !       3.25 eA-3
Q131 0.578 0.321 0.126 !       3.24 eA-3
Q132 0.906 0.280 0.624 !       3.20 eA-3
C133 0.710 0.023 0.938 !       3.19 eA-3
C134 0.245 0.500 0.884 !       3.17 eA-3
Q135 0.991 0.336 0.853 !       3.16 eA-3
Q136 0.445 0.217 0.281 !       3.16 eA-3
Q137 0.021 0.212 0.772 !       3.14 eA-3
C138 0.825 0.401 0.389 !       3.13 eA-3
Q139 0.932 0.157 0.640 !       3.12 eA-3
C140 0.771 0.080 0.123 !       3.12 eA-3
C141 0.186 0.142 0.388 !       3.11 eA-3
C142 0.233 0.500 0.901 !       3.04 eA-3
Q143 0.383 0.461 0.621 !       2.97 eA-3
C144 0.767 0.493 0.042 !       2.97 eA-3
Q145 0.342 0.454 0.164 !       2.95 eA-3
Q146 0.968 0.462 0.550 !       2.88 eA-3
Q147 0.061 0.173 0.393 !       2.87 eA-3
Q148 0.925 0.071 0.939 !       2.86 eA-3
Q149 0.603 0.284 0.274 !       2.84 eA-3
C150 0.716 0.452 0.674 !       2.83 eA-3
Q151 0.975 0.226 0.094 !       2.83 eA-3
Q152 0.623 0.204 0.187 !       2.82 eA-3
Q153 0.516 0.220 0.063 !       2.81 eA-3
Q154 0.494 0.288 0.338 !       2.74 eA-3
C155 0.289 0.164 0.749 !       2.73 eA-3
Q156 0.975 0.219 0.884 !       2.73 eA-3
Q157 0.132 0.203 0.851 !       2.71 eA-3
Q158 0.175 0.275 0.796 !       2.71 eA-3
Q159 0.052 0.273 0.633 !       2.71 eA-3
Q160 0.582 0.109 0.088 !       2.70 eA-3
C161 0.765 0.155 0.221 !       2.69 eA-3
C162 0.180 0.476 0.462 !       2.64 eA-3
Q163 0.479 0.155 0.237 !       2.63 eA-3
C164 0.708 0.486 0.625 !       2.62 eA-3
Q165 0.454 0.460 0.906 !       2.62 eA-3
Q166 0.019 0.337 0.009 !       2.61 eA-3
Q167 0.086 0.108 0.483 !       2.58 eA-3
Q168 0.057 0.218 0.726 !       2.57 eA-3
Q169 0.410 0.282 0.322 !       2.56 eA-3
Q170 0.141 0.054 0.033 !       2.55 eA-3
Q171 0.273 0.048 0.245 !       2.53 eA-3
C172 0.710 0.196 0.774 !       2.48 eA-3
Q173 0.476 0.275 0.439 !       2.47 eA-3
Q174 0.071 0.335 0.016 !       2.44 eA-3
Q175 0.503 0.444 0.345 !       2.43 eA-3
Q176 0.711 0.500 0.390 !       2.39 eA-3
Q177 0.862 0.107 0.530 !       2.37 eA-3
Q178 0.985 0.329 0.937 !       2.36 eA-3
C179 0.782 0.141 0.136 !       2.35 eA-3
Q180 0.511 0.493 0.179 !       2.34 eA-3
Q181 0.830 0.296 0.858 !       2.32 eA-3
Q182 0.995 0.100 0.382 !       2.31 eA-3
Q183 0.988 0.353 0.250 !       2.31 eA-3
Q184 0.497 0.110 0.562 !       2.30 eA-3
Q185 0.489 0.351 0.453 !       2.30 eA-3
Q186 0.083 0.196 0.501 !       2.29 eA-3
Q187 0.125 0.391 0.606 !       2.29 eA-3
Q188 0.710 0.282 0.204 !       2.29 eA-3
Q189 0.464 0.314 0.557 !       2.27 eA-3
Q190 0.010 0.368 0.563 !       2.25 eA-3
Q191 0.653 0.438 0.172 !       2.25 eA-3
Q192 0.619 0.461 0.445 !       2.24 eA-3
Q193 0.172 0.273 0.703 !       2.23 eA-3
Q194 0.038 0.352 0.210 !       2.21 eA-3
C195 0.731 0.155 0.200 !       2.21 eA-3
Q196 0.157 0.350 0.225 !       2.20 eA-3
Q197 0.467 0.313 0.111 !       2.20 eA-3
C198 0.236 0.141 0.231 !       2.20 eA-3
Q199 0.589 0.108 0.778 !       2.19 eA-3
;
_refine_diff_density_max         4.865
_refine_diff_density_min         -4.242
_refine_diff_density_rms         0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8518
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0879
_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^)+(0.1515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5999
_reflns_number_total             8518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02117_si_002.cif
_cod_data_source_block           wmj18178_0m_sq
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               4135098
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.767
_shelx_estimated_absorpt_t_min   0.134
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C30-C25 = C26-C27 = C28-C29
 1.5 with sigma of 0.01
 C25-C26 = C27-C28 = C29-C30
 1.5 with sigma of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25)
4.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)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'