A Unique Pair: Ag<sub>40</sub> and Ag<sub>46</sub> Nanoclusters with the Same Surface but Different Cores for Structure-Property Correlation.
Chai, Jinsong; Yang, Sha; Lv, Ying; Chen, Tao; Wang, Shuxin; Yu, Haizhu; Zhu, Manzhou; Journal of the American Chemical Society 140 (2018) 15582–15585; doi:10.1021/jacs.8b09162

data_4133271
_publ_section_title
;
 A Unique Pair: Ag<sub>40</sub> and Ag<sub>46</sub> Nanoclusters with the
 Same Surface but Different Cores for Structure-Property Correlation.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15582
_journal_page_last               15585
_journal_paper_doi               10.1021/jacs.8b09162
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C336 H336 Ag45.98 P8 S24, 2(C7 H7 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C352 H354 Ag45.98 Cl4 O6 P8 S26'
_chemical_formula_weight         10863.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                112.218(2)
_cell_angle_beta                 97.802(2)
_cell_angle_gamma                116.569(2)
_cell_formula_units_Z            1
_cell_length_a                   22.9163(8)
_cell_length_b                   23.0825(8)
_cell_length_c                   23.4244(8)
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.62
_cell_volume                     9538.5(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            157153
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.069
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8155.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             5279
_refine_diff_density_max         2.983
_refine_diff_density_min         -3.295
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1728
_refine_ls_number_reflns         43414
_refine_ls_number_restraints     3821
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1075P)^2^+285.7493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23390
_reflns_number_total             43414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09162_si_004.cif
_cod_data_source_block           aa
_cod_original_cell_volume        9538.5(6)
_cod_database_code               4133271
_shelx_shelxl_version_number     2016/4
_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. Restrained planarity
 C9, C15, C7, C7HA, C6HA, C8HA, C9HA
 with sigma of 0.1
3. Rigid bond restraints
 S1, O1IA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C5 \\sim C0AA \\sim C6 \\sim C3IA \\sim C8 \\sim C4IA \\sim C10 \\sim C11 \\sim
C12 \\sim C13 \\sim C14 \\sim C2IA \\sim C17 \\sim C18 \\sim C19 \\sim C20
\\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28
\\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36
\\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44
\\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52
\\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60
\\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68
\\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C77
\\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85
\\sim C86 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95
\\sim C96 \\sim C98 \\sim C99 \\sim C100 \\sim C7BA \\sim C2AA \\sim C8EA \\sim
C1EA \\sim C7FA \\sim C0EA \\sim C1AA \\sim C8AA \\sim C8GA \\sim C6BA \\sim
C5BA \\sim C7AA \\sim C3BA \\sim C0GA \\sim C3EA \\sim C2HA \\sim C6FA \\sim
C9AA \\sim C5DA \\sim C1GA \\sim C0BA \\sim C5FA \\sim C2DA \\sim C6GA \\sim
C2BA \\sim C0DA \\sim C9GA \\sim C4FA \\sim C2FA \\sim C8FA \\sim C3GA \\sim
C2EA \\sim C8BA \\sim C9EA \\sim C4DA \\sim C2GA \\sim C4HA \\sim C2CA \\sim
C3CA \\sim C4EA \\sim C3DA \\sim C5GA \\sim C6DA \\sim C6AA \\sim C7CA \\sim
C7GA \\sim C1CA \\sim C1HA \\sim C0HA \\sim C3HA \\sim C9BA \\sim C9FA \\sim
C1DA \\sim C6CA \\sim C5CA \\sim C7DA \\sim C6EA \\sim C4AA \\sim C3FA \\sim
C1BA \\sim C76 \\sim C3AA \\sim C5EA \\sim C1FA \\sim C0FA \\sim C4CA \\sim
C5AA \\sim C4BA \\sim C0CA \\sim C9DA \\sim C7EA \\sim C5HA \\sim C9CA \\sim
C8CA \\sim C8DA \\sim C6HA \\sim C7HA \\sim C8HA \\sim C9HA \\sim C7 \\sim C9
\\sim C15 \\sim C5IA: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C5IA(H5IA,H5IB)
5.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C48(H48), C0GA(H0GA), C69(H69), C39(H39), C8(H8), C1GA(H1GA),
 C92(H92), C55(H55), C1EA(H1EA), C2EA(H2EA), C0EA(H0EA), C80(H80), C9DA(H9DA),
 C8DA(H8DA), C7DA(H7DA), C6DA(H6DA), C5DA(H5DA), C38(H38), C1AA(H1AA),
 C2AA(H2AA), C3AA(H3AA), C96(H96), C47(H47), C2DA(H2DA), C76(H76), C3DA(H3DA),
 C4DA(H4DA), C93(H93), C8EA(H8EA), C21(H21), C9AA(H9AA), C0BA(H0BA), C1BA(H1BA),
  C2BA(H2BA), C3BA(H3BA), C4AA(H4AA), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA),
 C8AA(H8AA), C65(H65), C73(H73), C44(H44), C0FA(H0FA), C1FA(H1FA), C81(H81),
 C98(H98), C53(H53), C49(H49), C72(H72), C84(H84), C82(H82), C3EA(H3EA),
 C7EA(H7EA), C6EA(H6EA), C5EA(H5EA), C4EA(H4EA), C79(H79), C7FA(H7FA), C17(H17),
  C91(H91), C2HA(H2HA), C3HA(H3HA), C52(H52), C56(H56), C7BA(H7BA), C5BA(H5BA),
 C4BA(H4BA), C12(H12), C8GA(H8GA), C9GA(H9GA), C86(H86), C2CA(H2CA), C1CA(H1CA),
  C0CA(H0CA), C9BA(H9BA), C41(H41), C6CA(H6CA), C5CA(H5CA), C4CA(H4CA),
 C3CA(H3CA), C5GA(H5GA), C51(H51), C35(H35), C7CA(H7CA), C8CA(H8CA), C9CA(H9CA),
  C0DA(H0DA), C1DA(H1DA), C95(H95), C68(H68), C83(H83), C13(H13), C6FA(H6FA),
 C5FA(H5FA), C7HA(H7HA), C7(H7), C9HA(H9HA), C8HA(H8HA)
5.c Fitted hexagon refined as free rotating group:
 C6(C57,C48,C0GA,C69,C39), C3IA(C8,C75,C1GA,C92,C40), C11(C55,C1EA,C2EA,C0EA,
 C80), C14(C9DA,C8DA,C7DA,C6DA,C5DA), C22(C38,C1AA,C2AA,C3AA,C96), C23(C47,C2DA,
 C76,C3DA,C4DA), C24(C18,C93,C8EA,C78,C21), C25(C9AA,C0BA,C1BA,C2BA,C3BA),
 C26(C4AA,C5AA,C6AA,C7AA,C8AA), C27(C65,C73,C63,C44,C19), C28(C20,C0FA,C1FA,
 C2FA,C81), C29(C98,C53,C71,C49,C5), C32(C72,C45,C84,C82,C54), C33(C3EA,C7EA,
 C6EA,C5EA,C4EA), C42(C79,C7FA,C31,C17,C2IA), C46(C91,C74,C2HA,C3HA,C36),
 C58(C66,C7BA,C6BA,C5BA,C4BA), C62(C12,C61,C8GA,C9GA,C43), C77(C86,C2CA,C1CA,
 C0CA,C9BA), C85(C41,C6CA,C5CA,C4CA,C3CA), C90(C99,C5GA,C51,C64,C35), C94(C7CA,
 C8CA,C9CA,C0DA,C1DA), C100(C68,C83,C70,C13,C10), C6HA(C7HA,C7,C9,C9HA,C8HA)
5.d Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C4IA(H4IA,H4IB,H4IC), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C50(H50A,H50B,H50C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C67(H67A,H67B,H67C), C89(H89A,H89B,H89C), C6GA(H6GA,H6GB,H6GC), C4FA(H4FA,H4FB,
 H4FC), C8FA(H8FA,H8FB,H8FC), C3GA(H3GA,H3GB,H3GC), C8BA(H8BA,H8BB,H8BC),
 C9EA(H9EA,H9EB,H9EC), C2GA(H2GA,H2GB,H2GC), C4HA(H4HA,H4HB,H4HC), C7GA(H7GA,
 H7GB,H7GC), C4GA(H4GA,H4GB,H4GC), C1HA(H1HA,H1HB,H1HC), C0HA(H0HA,H0HB,H0HC),
 C9FA(H9FA,H9FB,H9FC), C3FA(H3FA,H3FB,H3FC), C5HA(H5HA,H5HB,H5HC), C15(H15A,
 H15B,H15C)
;
_shelx_res_checksum              5855
_shelx_hkl_checksum              85413
_shelx_fab_checksum              42276
_olex2_submission_special_instructions 'No special instructions were received'