Plasmonic twinned silver nanoparticles with molecular precision
Huayan Yang; Yu Wang; Xi Chen; Xiaojing Zhao; Lin Gu; Huaqi Huang; Juanzhu Yan; Chaofa Xu; Gang Li; Junchao Wu; Alison J. Edwards; Birger Dittrich; Zichao Tang; Dongdong Wang; Lauri Lehtovaara; Hannu Hakkinen; Nanfeng Zheng; Nature Communications 7 (2016) 12809–; doi:10.1038/ncomms12809

data_1547984
_publ_section_title
;
 Plasmonic twinned silver nanoparticles with molecular precision
;
_journal_name_full               'Nature Communications'
_journal_page_first              12809
_journal_paper_doi               10.1038/ncomms12809
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C1130 H1469 Ag374 Br2 Cl2 S113'
_chemical_formula_sum            'C1130 H1469 Ag374 Br2 Cl2 S113'
_chemical_formula_weight         59248.85
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   67.3343(6)
_cell_length_b                   67.3343(6)
_cell_length_c                   188.5858(17)
_cell_measurement_reflns_used    34815
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      43.5710
_cell_measurement_theta_min      3.3640
_cell_volume                     740478(11)
_computing_cell_refinement
;CrysAlisPro, Agilent Technologies, Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)
;
_computing_data_collection
;CrysAlisPro, Agilent Technologies, Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)
;
_computing_data_reduction
;CrysAlisPro, Agilent Technologies, Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.327
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
  1 omega -102.00  -35.10   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.1562  178.0000   90.0000 223

  2 omega  -37.00   37.10   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -57.9244   30.0000  120.0000 247

  3 omega  -40.00   33.20   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -57.9244   30.0000  -30.0000 244

  4 omega -115.00  -79.00   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -57.9244 -125.0000  120.0000 120

  5 omega -121.00  -97.00   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -57.9244  -61.0000 -180.0000 80

  6 omega   94.00  149.20   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       58.2369  125.0000  -90.0000 184

  7 omega  118.90  152.20   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       58.2369  125.0000 -150.0000 111
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0044102000
_diffrn_orient_matrix_UB_12      0.0184096000
_diffrn_orient_matrix_UB_13      0.0056001000
_diffrn_orient_matrix_UB_21      0.0206731000
_diffrn_orient_matrix_UB_22      -0.0015227000
_diffrn_orient_matrix_UB_23      0.0028232000
_diffrn_orient_matrix_UB_31      0.0158584000
_diffrn_orient_matrix_UB_32      0.0188713000
_diffrn_orient_matrix_UB_33      -0.0052346000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.327
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_limit_l_min       -149
_diffrn_reflns_number            239190
_diffrn_reflns_point_group_measured_fraction_full 0.327
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        39.974
_diffrn_reflns_theta_max         39.974
_diffrn_reflns_theta_min         3.367
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    36.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,  
Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET)  
(compiled Dec 3 2012,18:21:49)  
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_description       block
_exptl_crystal_F_000             499302
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.233
_exptl_transmission_factor_min   0.002
_refine_diff_density_max         4.681
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7465
_refine_ls_number_reflns         48652
_refine_ls_number_restraints     24056
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1809P)^2^+1000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2846
_refine_ls_wR_factor_ref         0.3317
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32117
_reflns_number_total             48652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms12809-s3.cif
_cod_data_source_block           ag374g
_cod_original_cell_volume        740478(15)
_cod_database_code               1547984
_shelxl_version_number           2014/6
_shelx_res_checksum              87306