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_4133270
_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         'C272 H279 Ag43 P4 S25, C H2 Cl2'
_chemical_formula_sum            'C273 H281 Ag43 Cl2 P4 S25'
_chemical_formula_weight         9196.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.001(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.110(3)
_cell_length_b                   21.353(3)
_cell_length_c                   60.606(7)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.25
_cell_volume                     35078(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      170
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            265889
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.672
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1260 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.7370.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       block
_exptl_crystal_F_000             17736
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.000117(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3161
_refine_ls_number_reflns         67502
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0781
_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^)+(0.1500P)^2^+160.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45253
_reflns_number_total             67502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09162_si_003.cif
_cod_data_source_block           ys
_cod_original_cell_volume        35079(8)
_cod_database_code               4133270
_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
 C43, C5NA, C3CA, C8AA, C6BA, C3KA, C1RA, C0NA
 with sigma of 0.1
3.a Secondary CH2 refined with riding coordinates:
 C6VA(H6VA,H6VB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16), C18(H18), C19(H19), C3AA(H3AA),
 C7AA(H7AA), C9AA(H9AA), C0BA(H0BA), C1BA(H1BA), C4BA(H4BA), C8BA(H8BA),
 C9BA(H9BA), C7BA(H7BA), C1CA(H1CA), C6DA(H6DA), C2EA(H2EA), C8EA(H8EA),
 C9EA(H9EA), C1FA(H1FA), C4FA(H4FA), C6FA(H6FA), C7FA(H7FA), C0GA(H0GA),
 C1GA(H1GA), C2GA(H2GA), C4GA(H4GA), C5GA(H5GA), C6GA(H6GA), C8GA(H8GA),
 C9GA(H9GA), C2HA(H2HA), C3HA(H3HA), C6HA(H6HA), C0IA(H0IA), C2IA(H2IA),
 C3IA(H3IA), C7IA(H7IA), C8IA(H8IA), C0JA(H0JA), C1JA(H1JA), C2JA(H2JA),
 C8JA(H8JA), C9JA(H9JA), C2KA(H2KA), C5KA(H5KA), C6KA(H6KA), C7KA(H7KA),
 C8KA(H8KA), C2LA(H2LA), C3LA(H3LA), C6LA(H6LA), C7LA(H7LA), C8LA(H8LA),
 C9LA(H9LA), C0MA(H0MA), C1MA(H1MA), C4MA(H4MA), C5MA(H5MA), C6MA(H6MA),
 C7MA(H7MA), C8MA(H8MA), C2NA(H2NA), C4NA(H4NA), C1RA(H1RA), C3KA(H3KA),
 C8AA(H8AA), C6NA(H6NA), C7NA(H7NA), C8NA(H8NA), C0OA(H0OA), C1OA(H1OA),
 C8OA(H8OA), C1PA(H1PA), C2PA(H2PA), C4PA(H4PA), C5PA(H5PA), C6PA(H6PA),
 C7PA(H7PA), C8PA(H8PA), C9PA(H9PA), C3QA(H3QA), C5QA(H5QA), C6QA(H6QA),
 C9QA(H9QA), C0RA(H0RA), C4RA(H4RA), C7RA(H7RA), C9RA(H9RA), C1SA(H1SA),
 C4SA(H4SA), C6SA(H6SA), C7SA(H7SA), C8SA(H8SA), C9SA(H9SA), C0TA(H0TA),
 C1TA(H1TA), C4TA(H4TA), C6TA(H6TA), C21(H21), C24(H24), C26(H26), C27(H27),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C39(H39), C40(H40),
  C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C9TA(H9TA), C1UA(H1UA), C3UA(H3UA), C6UA(H6UA), C8UA(H8UA),
 C5VA(H5VA), C7VA(H7VA), C9VA(H9VA), C0WA(H0WA), C3WA(H3WA), C5WA(H5WA),
 C8WA(H8WA), C6XA(H6XA), C7XA(H7XA), C1YA(H1YA)
3.c Fitted hexagon refined as free rotating group:
 C5NA(C1RA,C3KA,C6BA,C8AA,C3CA)
3.d Idealised Me refined as rotating group:
 C3BA(H3BA,H3BB,H3BC), C5CA(H5CA,H5CB,H5CC), C0DA(H0DA,H0DB,H0DC), C5DA(H5DA,
 H5DB,H5DC), C8FA(H8FA,H8FB,H8FC), C4HA(H4HA,H4HB,H4HC), C4IA(H4IA,H4IB,H4IC),
 C1LA(H1LA,H1LB,H1LC), C0NA(H0NA,H0NB,H0NC), C3NA(H3NA,H3NB,H3NC), C9NA(H9NA,
 H9NB,H9NC), C4OA(H4OA,H4OB,H4OC), C7OA(H7OA,H7OB,H7OC), C9OA(H9OA,H9OB,H9OC),
 C2QA(H2QA,H2QB,H2QC), C4QA(H4QA,H4QB,H4QC), C7QA(H7QA,H7QB,H7QC), C8QA(H8QA,
 H8QB,H8QC), C5RA(H5RA,H5RB,H5RC), C6RA(H6RA,H6RB,H6RC), C0SA(H0SA,H0SB,H0SC),
 C3SA(H3SA,H3SB,H3SC), C5SA(H5SA,H5SB,H5SC), C3TA(H3TA,H3TB,H3TC), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C37(H37A,H37B,H37C), C7TA(H7TA,H7TB,H7TC), C0UA(H0UA,H0UB,H0UC), C2UA(H2UA,
 H2UB,H2UC), C4UA(H4UA,H4UB,H4UC), C5UA(H5UA,H5UB,H5UC), C7UA(H7UA,H7UB,H7UC),
 C9UA(H9UA,H9UB,H9UC), C0VA(H0VA,H0VB,H0VC), C1VA(H1VA,H1VB,H1VC), C2VA(H2VA,
 H2VB,H2VC), C8VA(H8VA,H8VB,H8VC), C2WA(H2WA,H2WB,H2WC), C4WA(H4WA,H4WB,H4WC),
 C7WA(H7WA,H7WB,H7WC), C1XA(H1XA,H1XB,H1XC), C4XA(H4XA,H4XB,H4XC), C9XA(H9XA,
 H9XB,H9XC), C0YA(H0YA,H0YB,H0YC), C3YA(H3YA,H3YB,H3YC)
;
_shelx_res_checksum              87691
_shelx_hkl_checksum              99339
_shelx_fab_checksum              60994
_olex2_submission_special_instructions 'No special instructions were received'