Reversible nanocluster structure transformation between face-centered cubic and icosahedral isomers
Kang, Xi; Huang, Li; Liu, Wei; Xiong, Lin; Pei, Yong; Sun, Zhihu; Wang, Shuxin; Wei, Shiqiang; Zhu, Manzhou; Chemical Science  (2019) –; doi:10.1039/C9SC02667C

data_1552147
_publ_section_title
;
 Reversible nanocluster structure transformation between face-centered
 cubic and icosahedral isomers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02667C
_journal_year                    2019
_chemical_formula_moiety
'C180 H256 Ag28 P4 Pt S18, 2(C24 H20 B), C4 H9 O'
_chemical_formula_sum            'C232 H306 Ag28 B2 O P4 Pt S18'
_chemical_formula_weight         7048.78
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2018-05-02 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.764(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.778(6)
_cell_length_b                   40.485(10)
_cell_length_c                   30.750(8)
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.18
_cell_volume                     26719(12)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_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      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0702
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            189020
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.210
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.6860.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             13832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.468
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       0.000102(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   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2446
_refine_ls_number_reflns         46819
_refine_ls_number_restraints     4396
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.1114
_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^)+(0.0630P)^2^+2647.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.2880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35952
_reflns_number_total             46819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02667c2.cif
_cod_data_source_block           20180421d_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        26720(12)
_cod_database_code               1552147
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.611
_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 distances
 C5-C1
 1.53 with sigma of 0.01
 C77-C3
 1.52 with sigma of 0.01
 C4JA-C3
 2.934 with sigma of 0.001
 C78-C5IA
 1.54 with sigma of 0.01
 C75-C0FA
 1.485 with sigma of 0.001
3. Restrained planarity
 C86, C3, C4AA, C4JA
 with sigma of 0.1
4. Rigid bond restraints
 Ag3A, P1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Ag6A, P6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 B15, C9JA, C6KA, C8KA, C1KA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C15, S010, Ag09, Ag0R, Ag0S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P1, C16, C8, C11, Ag3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P6, Ag6A, C65, C74, C2CA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C14 \\sim C15 \\sim C16 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C32
\\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40
\\sim C41 \\sim C43 \\sim C46 \\sim C47 \\sim C49 \\sim C50 \\sim C51 \\sim C52
\\sim C53 \\sim C54 \\sim C55 \\sim C59 \\sim C60 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74
\\sim C75 \\sim C77 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C84 \\sim C87
\\sim C89 \\sim C6AA \\sim C3BA \\sim C5AA \\sim C9AA \\sim C7BA \\sim C1BA
\\sim C30 \\sim C31 \\sim C6CA \\sim C0BA \\sim C4CA \\sim C2AA \\sim C5CA
\\sim C2BA \\sim C8CA \\sim C48 \\sim C7CA \\sim C0AA \\sim C4AA \\sim C6BA
\\sim C4BA \\sim C57 \\sim C5BA \\sim C62 \\sim C2CA \\sim C8AA \\sim C3CA
\\sim C9BA \\sim C7AA \\sim C1AA \\sim C76 \\sim C0CA \\sim C78 \\sim C3AA
\\sim C9CA \\sim C83 \\sim C1CA \\sim C85 \\sim C88 \\sim C8BA \\sim C90 \\sim
C6DA \\sim C9FA \\sim C9DA \\sim C0FA \\sim C3FA \\sim C4FA \\sim C1GA \\sim
C8DA \\sim C7FA \\sim C9EA \\sim C0DA \\sim C7DA \\sim C0GA \\sim C8FA \\sim
C58 \\sim C5DA \\sim C61 \\sim C3EA \\sim C4EA \\sim C5FA \\sim C68 \\sim C0EA
\\sim C7EA \\sim C5EA \\sim C8EA \\sim C6EA \\sim C6FA \\sim C1FA \\sim C1EA
\\sim C2EA \\sim C2DA \\sim C4DA \\sim C2FA \\sim C86 \\sim C1DA \\sim C3DA
\\sim C3GA \\sim C2HA \\sim C45 \\sim C1IA \\sim C6GA \\sim C8HA \\sim C5IA
\\sim C2GA \\sim C7HA \\sim C9HA \\sim C2IA \\sim C7GA \\sim C4IA \\sim C4GA
\\sim C0IA \\sim C3IA \\sim C5HA \\sim C0HA \\sim C5GA \\sim C8GA \\sim C4HA
\\sim C1HA \\sim C6HA \\sim C3HA \\sim C9GA \\sim C5JA \\sim C2JA \\sim C0JA
\\sim C6IA \\sim C1JA \\sim C3JA \\sim C9IA \\sim C4JA \\sim C8IA \\sim C7IA
\\sim C133 \\sim C139 \\sim C9JA \\sim C8JA \\sim C7JA \\sim C6JA \\sim C1KA
\\sim C2KA \\sim C6KA \\sim C8KA \\sim C5KA \\sim C3KA \\sim C4KA \\sim C7KA
\\sim C44 \\sim C0KA \\sim C9KA \\sim C0LA \\sim C1LA \\sim C96 \\sim C3MA
\\sim C1MA \\sim C4MA \\sim C13 \\sim C2MA \\sim C6LA \\sim C2LA \\sim C3LA
\\sim C0MA \\sim C5LA \\sim C7LA \\sim C42 \\sim C8LA \\sim C9LA \\sim C4LA
\\sim C4 \\sim C0NA \\sim C6MA \\sim C9MA \\sim C2NA \\sim C7MA \\sim C1NA
\\sim C8MA \\sim C4NA \\sim C3NA \\sim C5MA \\sim C5NA \\sim C8NA \\sim C0OA
\\sim C2OA \\sim C1OA \\sim C9NA \\sim C6NA \\sim C7NA: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C1LA \\sim C0LA \\sim O37 \\sim C9KA \\sim C96: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C77 \\sim C3 \\sim C4AA \\sim C3HA \\sim C4JA \\sim C86: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002
6.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C15(H15), C19(H19), C27(H27), C36(H36),
 C37(H37), C41(H41), C46(H46), C60(H60), C75(H75), C77(H77), C6AA(H6AA),
 C78(H78), C8FA(H8FA), C61(H61)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C9(H9A,H9B), C20(H20A,H20B), C24(H24A,H24B),
 C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B), C35(H35A,H35B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C43(H43A,H43B), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C63(H63A,H63B), C72(H72A,H72B), C73(H73A,H73B), C80(H80A,H80B), C84(H84A,H84B),
  C89(H89A,H89B), C3BA(H3BA,H3BB), C5AA(H5AA,H5AB), C1BA(H1BA,H1BB), C30(H30A,
 H30B), C6CA(H6CA,H6CB), C2AA(H2AA,H2AB), C2BA(H2BA,H2BB), C8CA(H8CA,H8CB),
 C7CA(H7CA,H7CB), C0AA(H0AA,H0AB), C4AA(H4AA,H4AB), C57(H57A,H57B), C7AA(H7AA,
 H7AB), C1AA(H1AA,H1AB), C76(H76A,H76B), C0CA(H0CA,H0CB), C3AA(H3AA,H3AB),
 C9CA(H9CA,H9CB), C83(H83A,H83B), C1CA(H1CA,H1CB), C88(H88A,H88B), C90(H90A,
 H90B), C6DA(H6DA,H6DB), C9FA(H9FA,H9FB), C0FA(H0FA,H0FB), C3FA(H3FA,H3FB),
 C4FA(H4FA,H4FB), C1GA(H1GA,H1GB), C9EA(H9EA,H9EB), C7DA(H7DA,H7DB), C0GA(H0GA,
 H0GB), C58(H58A,H58B), C5DA(H5DA,H5DB), C5FA(H5FA,H5FB), C7EA(H7EA,H7EB),
 C5EA(H5EA,H5EB), C8EA(H8EA,H8EB), C6EA(H6EA,H6EB), C6FA(H6FA,H6FB), C2FA(H2FA,
 H2FB), C86(H86A,H86B), C3GA(H3GA,H3GB), C45(H45A,H45B), C1IA(H1IA,H1IB),
 C6GA(H6GA,H6GB), C5IA(H5IA,H5IB), C2GA(H2GA,H2GB), C7HA(H7HA,H7HB), C2IA(H2IA,
 H2IB), C4IA(H4IA,H4IB), C4GA(H4GA,H4GB), C0IA(H0IA,H0IB), C3IA(H3IA,H3IB),
 C5GA(H5GA,H5GB), C4HA(H4HA,H4HB), C6HA(H6HA,H6HB), C3HA(H3HA,H3HB), C5JA(H5JA,
 H5JB), C0JA(H0JA,H0JB), C1JA(H1JA,H1JB), C3JA(H3JA,H3JB), C9IA(H9IA,H9IB),
 C4JA(H4JA,H4JB), C0LA(H0LA,H0LB)
6.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C4BA(H4BA), C62(H62), C2JA(H2JA), C0DA(H0DA), C71(H71), C52(H52),
 C8HA(H8HA), C0BA(H0BA), C26(H26), C5BA(H5BA), C6BA(H6BA), C7BA(H7BA),
 C8BA(H8BA), C31(H31), C23(H23), C1DA(H1DA), C2DA(H2DA), C3DA(H3DA), C4DA(H4DA),
  C85(H85), C25(H25), C8AA(H8AA), C9AA(H9AA), C82(H82), C34(H34), C64(H64),
 C66(H66), C67(H67), C69(H69), C70(H70), C79(H79), C81(H81), C87(H87),
 C4CA(H4CA), C5CA(H5CA), C48(H48), C3CA(H3CA), C9BA(H9BA), C9DA(H9DA),
 C8DA(H8DA), C7FA(H7FA), C3EA(H3EA), C4EA(H4EA), C68(H68), C0EA(H0EA),
 C1FA(H1FA), C1EA(H1EA), C2EA(H2EA), C2HA(H2HA), C1HA(H1HA), C8IA(H8IA),
 C133(H133), C139(H139), C9HA(H9HA), C5HA(H5HA), C8GA(H8GA), C9GA(H9GA),
 C0HA(H0HA), C7IA(H7IA), C7GA(H7GA), C6IA(H6IA), C8JA(H8JA), C7JA(H7JA),
 C6JA(H6JA), C2KA(H2KA), C7KA(H7KA), C2LA(H2LA), C3LA(H3LA), C4LA(H4LA),
 C5LA(H5LA), C5KA(H5KA), C3KA(H3KA), C4KA(H4KA), C44(H44), C0KA(H0KA),
 C9KA(H9KA), C13(H13), C5MA(H5MA), C4MA(H4MA), C2MA(H2MA), C3MA(H3MA),
 C6LA(H6LA), C42(H42), C7LA(H7LA), C0MA(H0MA), C9LA(H9LA), C8LA(H8LA),
 C0NA(H0NA), C8NA(H8NA), C9NA(H9NA), C0OA(H0OA), C1NA(H1NA), C6MA(H6MA),
 C7MA(H7MA), C8MA(H8MA), C4NA(H4NA), C3NA(H3NA), C5NA(H5NA), C2OA(H2OA),
 C1OA(H1OA), C6NA(H6NA), C7NA(H7NA)
6.d Fitted hexagon refined as free rotating group:
 C11(C47,C4BA,C62,C2JA,C0DA), C14(C71,C52,C8HA,C0BA,C26), C16(C5BA,C6BA,C7BA,
 C8BA,C31), C33(C1DA,C2DA,C3DA,C4DA,C85), C59(C25,C8AA,C9AA,C82,C34), C2HA(C1HA,
 C65,C8IA,C133,C139), C8GA(C9GA,C0HA,C7IA,C7GA,C74), C6KA(C7KA,C2LA,C3LA,C4LA,
 C5LA), C13(C5MA,C4MA,C1MA,C2MA,C3MA), C42(C7LA,C8KA,C0MA,C9LA,C8LA), C0NA(C8NA,
 C9NA,C0OA,C1NA,C9MA)
6.e Idealised Me refined as rotating group:
 C1LA(H1LA,H1LB,H1LC), C96(H96A,H96B,H96C)
;
_shelx_res_checksum              85665
_shelx_fab_checksum              82686
_olex2_submission_special_instructions 'No special instructions were received'