[Ag25(SR)18](-): The "Golden" Silver Nanoparticle.
Joshi, Chakra P.; Bootharaju, Megalamane S.; Alhilaly, Mohammad J.; Bakr, Osman M.; Journal of the American Chemical Society 137 (2015) 11578–11581; doi:10.1021/jacs.5b07088

data_4124456
_publ_section_title
;
 [Ag25(SR)18](-): The &quot;Golden&quot; Silver Nanoparticle.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11578
_journal_page_last               11581
_journal_paper_doi               10.1021/jacs.5b07088
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C144 H162 Ag25 S18, C24 H20 P, C H2 Cl2, C6 H14'
_chemical_formula_sum            'C175 H198 Ag25 Cl2 P S18'
_chemical_formula_weight         5677.02
_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             2015-06-08
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.05.19 svn.r3182 for OlexSys, GUI svn.r3563)
;
_cell_angle_alpha                93.424(2)
_cell_angle_beta                 90.859(2)
_cell_angle_gamma                104.756(2)
_cell_formula_units_Z            2
_cell_length_a                   19.0634(10)
_cell_length_b                   19.5919(10)
_cell_length_c                   26.7981(14)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.21
_cell_volume                     9656.7(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1458
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            149600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.155
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8738.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5520
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2028
_refine_ls_number_reflns         33976
_refine_ls_number_restraints     1206
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0399P)^2^+123.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17944
_reflns_number_total             33976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07088_si_002.cif
_cod_data_source_block           cpj01_sq
_cod_depositor_comments          'Adding full bibliography for 4124456.cif.'
_cod_database_code               4124456
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S1_1, S1_2, S1_3, S1_4, S1_5, S1_6, S1_7, S1_8, S1_9, S1_10, S1_11, S1_12,
 S1_13, S1_14, S1_15, S1_16, S1_17, S1_18, C1_1, C1_2, C1_3, C1_4, C1_5, C1_6,
 C1_7, C1_8, C1_9, C1_10, C1_11, C1_12, C1_13, C1_14, C1_15, C1_16, C1_17,
 C1_18, C02X, C03G, C03L, C03R, C03T, C04B, C04H, C04J, C04V, C04X, C05A, C05C,
 C05E, C05I, C05J, C05K, C05N, C05O, C05Q, C05R, C05T, C05U, C05X, C2_1, C3_1,
 C4_1, C5_1, C6_1, C7_1, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C2_3, C3_3, C4_3,
 C5_3, C6_3, C7_3, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C2_5, C3_5, C4_5, C5_5,
 C6_5, C7_5, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C2_7, C3_7, C4_7, C5_7, C6_7,
 C7_7, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9,
 C2_10, C3_10, C4_10, C5_10, C6_10, C7_10, C2_11, C3_11, C4_11, C5_11, C6_11,
 C7_11, C2_12, C3_12, C4_12, C5_12, C6_12, C7_12, C2_13, C3_13, C4_13, C5_13,
 C6_13, C7_13, C2_14, C3_14, C4_14, C5_14, C6_14, C7_14, C2_15, C3_15, C4_15,
 C5_15, C6_15, C7_15, C2_16, C3_16, C4_16, C5_16, C6_16, C7_16, C2_17, C3_17,
 C4_17, C5_17, C6_17, C7_17, C2_18, C3_18, C4_18, C5_18, C6_18, C7_18, C8_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C065, C05I, H05B, H05D, C060, C0AA, H06A, H06B, C062, H0AA, H0AB, C05R, H06F,
 H06G, H06C, H06D, H06E, H05F, H05G, H05H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C04J, P018, C03L, C03R, C04V, C03G, C04B, C03T, C063, C05J, C05O, C05E, C05Q,
 H03G, C05C, H04B, C05T, H03T, C05A, C061, H063, H05J, C05U, C05K, H05O, C04X,
 H05E, C052, H05Q, H05C, C05N, H05T, H05A, C05X, H061, H05U, C, H05K, C02X,
 H04X, H052, H05N, H05X, H, H02X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C04H(H04A,H04C), C05I(H05B,H05D), C060(H06A,H06B), C065(H06F,H06G), C0AA(H0AA,
 H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 C02X(H02X), C03G(H03G), C03T(H03T), C04B(H04B), C04X(H04X), C052(H052),
 C05A(H05A), C05C(H05C), C05E(H05E), C05J(H05J), C05K(H05K), C05N(H05N),
 C05O(H05O), C05Q(H05Q), C05T(H05T), C05U(H05U), C05X(H05X), C061(H061),
 C063(H063), C(H), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6), C3(H3),
 C5(H5), C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5),
  C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5),
 C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6),
  C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6),
 C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6), C3(H3), C5(H5), C6(H6)
3.c Idealised Me refined as rotating group:
 C05R(H05F,H05G,H05H), C062(H06C,H06D,H06E), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,
 H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,
 H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,
 H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,
 H8C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              35723
_shelx_hkl_checksum              49775
_shelx_fab_checksum              17821
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-06-05
_olex2_date_sample_submission    2015-06-01
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Plus Series'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'