Embryonic Growth of Face-Center-Cubic Silver Nanoclusters Shaped in Nearly Perfect Half-Cubes and Cubes.
Yang, Huayan; Yan, Juanzhu; Wang, Yu; Su, Haifeng; Gell, Lars; Zhao, Xiaojing; Xu, Chaofa; Teo, Boon K.; Häkkinen, Hannu; Zheng, Nanfeng; Journal of the American Chemical Society 139 (2017) 31–34; doi:10.1021/jacs.6b10053

data_4125631
_publ_section_title
;
 Embryonic Growth of Face-Center-Cubic Silver Nanoclusters Shaped in
 Nearly Perfect Half-Cubes and Cubes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              31
_journal_page_last               34
_journal_paper_doi               10.1021/jacs.6b10053
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C300 H197.25 Ag38 F52 P8 S26'
_chemical_formula_sum            'C300 H197.26 Ag38 F52 P8 S26'
_chemical_formula_weight         9970.21
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                65.37
_cell_angle_beta                 61.48
_cell_angle_gamma                84.84
_cell_formula_units_Z            1
_cell_length_a                   21.640
_cell_length_b                   21.860
_cell_length_c                   22.426
_cell_measurement_reflns_used    19747
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.6540
_cell_measurement_theta_min      3.5330
_cell_volume                     8393.862
_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      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83474
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.034
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       block
_exptl_crystal_F_000             4787
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
SQUEEZE removed eight disorder CH2Cl2 molecules.
;
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1832
_refine_ls_number_reflns         38392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23422
_reflns_number_total             38392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10053_si_003.cif
_cod_data_source_block           Ag38(SPhF2)26(PPh3)8
_cod_original_cell_volume        8394.4
_cod_database_code               4125631
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.549
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(H47)=Sof(H23)=Sof(F22A)=Sof(F7)=1-FVAR(1)
 Sof(F7A)=Sof(H45)=Sof(H21)=Sof(H77)=Sof(F22)=FVAR(1)
 Sof(H35)=Sof(H29)=Sof(H63)=Sof(F20A)=Sof(F6A)=1-FVAR(2)
 Sof(F6)=Sof(F20)=Sof(H65)=Sof(H27)=Sof(H33)=FVAR(2)
 Sof(H59)=Sof(F26)=1-FVAR(3)
 Sof(F26A)=Sof(H57)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C42(H42), C36(H36), C86(H86), C90(H90), C89(H89),
 C88(H88), C87(H87), C140(H140), C50(H50), C35(H35), C72(H72), C18(H18), C2(H2),
  C120(H120), C116(H116), C117(H117), C118(H118), C119(H119), C65(H65),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C14(H14), C44(H44),
  C24(H24), C96(H96), C138(H138), C137(H137), C136(H136), C135(H135),
 C134(H134), C80(H80), C48(H48), C66(H66), C78(H78), C102(H102), C99(H99),
 C62(H62), C54(H54), C51(H51), C32(H32), C68(H68), C26(H26), C27(H27), C29(H29),
  C30(H30), C92(H92), C105(H105), C104(H104), C108(H108), C107(H107),
 C106(H106), C20(H20), C47(H47), C15(H15), C6(H6), C63(H63), C8(H8), C12(H12),
 C11(H11), C84(H84), C56(H56), C144(H144), C110(H110), C114(H114), C113(H113),
 C112(H112), C111(H111), C45(H45), C74(H74), C94(H94), C5(H5), C146(H146),
 C125(H125), C126(H126), C122(H122), C123(H123), C124(H124), C81(H81),
 C150(H150), C21(H21), C93(H93), C60(H60), C33(H33), C77(H77), C142(H142),
 C23(H23), C69(H69), C82(H82), C83(H83), C95(H95), C149(H149), C147(H147),
 C141(H141), C57(H57), C143(H143), C59(H59), C148(H148), C98(H98), C100(H100),
 C101(H101)
3.b Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42), C86(C85,C90,C89,C88,C87), C120(C115,C116,C117,C118,
 C119), C127(C128,C129,C130,C131,C132), C133(C138,C137,C136,C135,C134), C26(C27,
 C28,C29,C30,C25), C105(C104,C103,C108,C107,C106), C8(C7,C12,C11,C10,C9),
 C110(C109,C114,C113,C112,C111), C125(C126,C121,C122,C123,C124)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'