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_1547983
_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_absolute_configuration .
_chemical_formula_moiety         'C24 H20 P, C640 H852 Ag136.45 Cl3'
_chemical_formula_sum            'C664 H852 Ag136.45 Cl3 P S64'
_chemical_formula_weight         25742.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                79.5910(10)
_cell_angle_beta                 86.1790(10)
_cell_angle_gamma                83.4260(12)
_cell_formula_units_Z            2
_cell_length_a                   28.8117(4)
_cell_length_b                   29.9302(4)
_cell_length_c                   54.0382(5)
_cell_measurement_reflns_used    79806
_cell_measurement_temperature    100
_cell_measurement_theta_max      56.4740
_cell_measurement_theta_min      3.6790
_cell_volume                     45480.7(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -82.00  -55.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   60.0000 54

  2 omega  -28.00   75.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -90.0000 206

  3 omega   95.00  141.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852  125.0000  120.0000 92

  4 omega   44.00  139.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   57.0000   30.0000 190

  5 omega  108.00  140.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852  125.0000    0.0000 64

  6 omega   44.00   88.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852  -57.0000  120.0000 88

  7 omega   18.00  103.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852  -77.0000   60.0000 170

  8 omega   51.00  144.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   37.0000 -180.0000 186

  9 omega   32.00   58.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 52

 10 omega  -86.00  -60.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 52

 11 omega    5.00   34.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 58

 12 omega  -75.00  -10.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 130

 13 omega   45.00   71.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   77.0000 -120.0000 52

 14 omega  115.00  141.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   77.0000 -120.0000 52

 15 omega  101.00  129.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852  125.0000 -120.0000 56

 16 omega   75.00  100.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852 -125.0000 -120.0000 50

 17 omega  115.00  147.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852  125.0000   90.0000 64

 18 omega   29.00   55.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852 -125.0000 -120.0000 52

 19 omega   61.00  109.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852 -125.0000   60.0000 96

 20 omega   44.00   96.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852 -125.0000  -30.0000 104

 21 omega   32.00  132.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   19.0000  -30.0000 200

 22 omega  -29.00   59.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 176

 23 omega  -52.00   34.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 172

 24 omega  -54.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000 -120.0000 52

 25 omega -126.00 -100.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000   90.0000 52

 26 omega  -53.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000    0.0000 50

 27 omega  -55.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  150.0000 54

 28 omega  -53.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -74.0000 -158.8403 50

 29 omega  -53.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -76.0000   36.6715 50

 30 omega  -54.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  -60.0000 52

 31 omega  -54.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  -90.0000 52

 32 omega  -54.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000 -180.0000 52

 33 omega  -54.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000   90.0000 52

 34 omega  -53.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  -30.0000 50

 35 omega  -54.00  -28.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  120.0000 52

 36 omega   39.00  109.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   77.0000 -150.0000 140

 37 omega   97.00  143.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   77.0000   84.6540 92

 38 omega   95.00  136.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852  125.0000  -90.0000 82

 39 omega   38.00   64.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   77.0000   84.6540 52

 40 omega   39.00   65.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   75.0000  -98.8130 52

 41 omega   38.00   51.50   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       71.9852   77.0000   60.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0143424000
_diffrn_orient_matrix_UB_12      -0.0003019000
_diffrn_orient_matrix_UB_13      -0.0269344000
_diffrn_orient_matrix_UB_21      0.0368332000
_diffrn_orient_matrix_UB_22      -0.0410036000
_diffrn_orient_matrix_UB_23      -0.0018750000
_diffrn_orient_matrix_UB_31      -0.0366994000
_diffrn_orient_matrix_UB_32      -0.0329760000
_diffrn_orient_matrix_UB_33      0.0106538000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            241791
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        39.973
_diffrn_reflns_theta_max         39.973
_diffrn_reflns_theta_min         3.362
_exptl_absorpt_coefficient_mu    24.7
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             24678.309
_exptl_crystal_size_max          0.2715
_exptl_crystal_size_mid          0.0656
_exptl_crystal_size_min          0.0437
_refine_diff_density_max         3.95
_refine_diff_density_min         -2.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4478
_refine_ls_number_reflns         37306
_refine_ls_number_restraints     14548
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.9095221
_refine_ls_shift/su_mean         0.0049669
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 415. 304. 406. 229. 129. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1006
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0916
_reflns_limit_h_max              24
_reflns_limit_h_min              -23
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_gt                41612
_reflns_number_total             55043
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0783
_oxford_refine_ls_scale          3.022(4)
_oxford_reflns_number_all        54336
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ncomms12809-s2.cif
_cod_data_source_block           Ag136
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C664 H852 Ag136.45 Cl3 P1 S64'
_cod_database_code               1547983