Heterogeneous metal alloy engineering: embryonic growth of M<sub>13</sub> icosahedra in Ag-based alloy superatomic nanoclusters.
Liu, Ying; Wang, Shuxin; Kang, Xi; Yin, Bing; Jin, Shan; Chen, Shuang; Zhu, Manzhou; Chemical communications (Cambridge, England) 56 (2020) 14203–14206; doi:10.1039/d0cc05575a

data_7127761
_publ_section_title
;
 Heterogeneous metal alloy engineering: embryonic growth of M<sub>13</sub>
 icosahedra in Ag-based alloy superatomic nanoclusters.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14203
_journal_page_last               14206
_journal_paper_doi               10.1039/d0cc05575a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C316 H439 Ag51 Cl7 P2 Pt2 S28, 2(F6 Sb)'
_chemical_formula_sum            'C316 H437 Ag51 Cl7 F12 P2 Pt2 S28 Sb2'
_chemical_formula_weight         11806.45
_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
_audit_creation_date             2018-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2020-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.289(3)
_cell_angle_beta                 99.777(3)
_cell_angle_gamma                110.352(3)
_cell_formula_units_Z            2
_cell_length_a                   25.6867(13)
_cell_length_b                   30.3229(16)
_cell_length_c                   37.0200(18)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.39
_cell_volume                     24582(2)
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1479
_diffrn_reflns_av_unetI/netI     0.1691
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            333552
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         0.776
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0931 after correction.
The Ratio of minimum to maximum transmission is 0.4492.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             11386
_refine_diff_density_max         5.824
_refine_diff_density_min         -5.957
_refine_diff_density_rms         0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3844
_refine_ls_number_reflns         91119
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2222
_refine_ls_R_factor_gt           0.1183
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2958
_refine_ls_wR_factor_ref         0.3502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                42006
_reflns_number_total             91119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05575a2.cif
_cod_data_source_block           cs
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7127761
_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
2. Restrained distances
 Sb1-F138
 1.85 with sigma of 0.02
 Sb1-F125
 1.85 with sigma of 0.02
 Sb1-F21
 1.85 with sigma of 0.02
 Sb1-F124
 1.85 with sigma of 0.02
 Sb1-F163
 1.85 with sigma of 0.02
 Sb1-F111
 1.85 with sigma of 0.02
 F113-F17
 3 with sigma of 0.02
 F151-F113
 3 with sigma of 0.02
 F151-F3
 3 with sigma of 0.02
 F124-F163
 3 with sigma of 0.02
 F138-F111
 3 with sigma of 0.02
 F111-F21
 3 with sigma of 0.02
 F111-F125
 3 with sigma of 0.02
 Sb2-F54
 1.85 with sigma of 0.02
 Sb2-F113
 1.85 with sigma of 0.02
 Sb2-F151
 1.85 with sigma of 0.02
 Sb2-F3
 1.85 with sigma of 0.02
 Sb2-F17
 1.85 with sigma of 0.02
 F151-F6
 3 with sigma of 0.02
 F6-F3
 3 with sigma of 0.02
 F3-F17
 3 with sigma of 0.02
 F6-F17
 3 with sigma of 0.02
 F54-F151
 3 with sigma of 0.02
 F54-F113
 3 with sigma of 0.02
 Sb0A-F145
 1.85 with sigma of 0.02
 Sb0A-F23
 1.85 with sigma of 0.02
 Sb0A-F11
 1.85 with sigma of 0.02
 Sb0A-F57
 1.85 with sigma of 0.02
 Sb0A-F4
 1.85 with sigma of 0.02
 Sb0A-F187
 1.85 with sigma of 0.02
 F11-F187
 3 with sigma of 0.02
 F4-F23
 3 with sigma of 0.02
 F23-F145
 3 with sigma of 0.02
 F23-F187
 3 with sigma of 0.02
 F54-F17
 3 with sigma of 0.02
 F17-F3
 3 with sigma of 0.02
 F113-F3
 3 with sigma of 0.02
 F113-F151
 3 with sigma of 0.02
 F6-F151
 3 with sigma of 0.02
 F6-F54
 3 with sigma of 0.02
 Sb2-F6
 1.85 with sigma of 0.02
 F23-F57
 3 with sigma of 0.02
 F57-F11
 3 with sigma of 0.02
 F4-F187
 3 with sigma of 0.02
 F57-F145
 3 with sigma of 0.02
 F57-F4
 3 with sigma of 0.02
 F138-F125
 3 with sigma of 0.02
 F125-F163
 3 with sigma of 0.02
 F125-F111
 3 with sigma of 0.02
 F124-F125
 3 with sigma of 0.02
 F124-F21
 3 with sigma of 0.02
 F21-F138
 3 with sigma of 0.02
 F163-F21
 3 with sigma of 0.02
 F21-F111
 3 with sigma of 0.02
 F11-F145
 2.9 with sigma of 0.02
 F145-F23
 2.9 with sigma of 0.02
 F145-F187
 2.9 with sigma of 0.02
 F145-F57
 2.9 with sigma of 0.02
 F187-F4
 2.9 with sigma of 0.02
 F4-F57
 2.9 with sigma of 0.02
 C2LA-C0LA
 1.45 with sigma of 0.01
 C0LA-C9KA
 1.45 with sigma of 0.01
 C7IA-C81
 1.45 with sigma of 0.01
 C81-C9IA
 1.45 with sigma of 0.01
 C2JA-C1JA
 1.45 with sigma of 0.01
 C1JA-C0JA
 1.45 with sigma of 0.01
 C2JA-C3JA
 1.45 with sigma of 0.01
 C3JA-C4JA
 1.45 with sigma of 0.01
 C9KA-C8KA
 1.45 with sigma of 0.01
 C8KA-C7KA
 1.45 with sigma of 0.01
 C196-C178
 1.45 with sigma of 0.01
 C178-C3IA
 1.45 with sigma of 0.01
3. Rigid bond restraints
 C2LA, C0LA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2LA, C1LA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2LA, C6KA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C3JA \\sim C2JA \\sim C4JA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.005
C13 \\sim S15 \\sim C119 \\sim C2IA \\sim C175: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.005
C61 \\sim C188 \\sim C122 \\sim C6JA \\sim S1BA: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.005
C2JA \\sim C188 \\sim C3JA \\sim C1JA: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.005
F3 \\sim F17 \\sim F21 \\sim F111 \\sim F113 \\sim F124 \\sim F125 \\sim F151
\\sim F163 \\sim F138 \\sim F6 \\sim F54 \\sim F4 \\sim F11 \\sim F23 \\sim F57
\\sim F145 \\sim F187: within 3.8A with sigma of 0.05 and sigma for terminal
atoms of 0.01
Sb1 \\sim F124 \\sim F163 \\sim F125 \\sim F138 \\sim F21 \\sim F111: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.005
C147 \\sim C190 \\sim C3AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.005
Ag48 \\sim S15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005
5. Others
 Fixed Sof: Sb1(0.77) Sb2(0.78) F3(0.78) F17(0.78) F21(0.77) F111(0.77)
 F113(0.78) F124(0.77) F125(0.77) F151(0.78) F163(0.77) Sb0A(0.45) F138(0.77)
 F6(0.78) F54(0.78) F4(0.45) F11(0.45) F23(0.45) F57(0.45) F145(0.45) F187(0.45)
6.a Ternary CH refined with riding coordinates:
 C22(H22), C50(H50), C55(H55), C56(H56), C60(H60), C68(H68), C79(H79),
 C80(H80), C97(H97), C99(H99), C100(H100), C3AA(H3AA), C12(H12), C2FA(H2FA),
 C1AA(H1AA), C6EA(H6EA), C4EA(H4EA), C5DA(H5DA), C30(H30), C5BA(H5BA),
 C4BA(H4BA), C8AA(H8AA), C7DA(H7DA), C3DA(H3DA), C3FA(H3FA), C53(H53), C58(H58),
  C62(H62), C8EA(H8EA), C5FA(H5FA), C0DA(H0DA), C82(H82), C1DA(H1DA),
 C8BA(H8BA), C96(H96), C3BA(H3BA), C102(H102), C104(H104), C118(H118),
 C120(H120), C130(H130), C132(H132), C139(H139), C145(H145), C147(H147),
 C156(H156), C159(H159), C161(H161), C165(H165), C166(H166), C174(H174),
 C181(H181), C191(H191), C196(H196), C200(H200), C3MA(H3MA), C3KA(H3KA),
 C2JA(H2JA), C5IA(H5IA), C0MA(H0MA), C6HA(H6HA), C4MA(H4MA), C2HA(H2HA),
 C0HA(H0HA), C4HA(H4HA), C7KA(H7KA), C7LA(H7LA), C0JA(H0JA), C6FA(H6FA),
 C9LA(H9LA), C0IA(H0IA), C9IA(H9IA), C8MA(H8MA), C3IA(H3IA), C4GA(H4GA),
 C8HA(H8HA), C4JA(H4JA), C6LA(H6LA), C7GA(H7GA), C92(H92), C7IA(H7IA),
 C9KA(H9KA), C2LA(H2LA), C2NA(H2NA)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C27(H27A,H27B), C29(H29A,H29B), C32(H32A,H32B), C35(H35A,H35B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C47(H47A,
 H47B), C49(H49A,H49B), C52(H52A,H52B), C54(H54A,H54B), C64(H64A,H64B),
 C65(H65A,H65B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C76(H76A,H76B),
  C3CA(H3CA,H3CB), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C90(H90A,
 H90B), C94(H94A,H94B), C8CA(H8CA,H8CB), C9BA(H9BA,H9BB), C0AA(H0AA,H0AB),
 C1FA(H1FA,H1FB), C1CA(H1CA,H1CB), C16(H16A,H16B), C7CA(H7CA,H7CB), C0FA(H0FA,
 H0FB), C6AA(H6AA,H6AB), C3EA(H3EA,H3EB), C28(H28A,H28B), C4DA(H4DA,H4DB),
 C33(H33A,H33B), C6BA(H6BA,H6BB), C2AA(H2AA,H2AB), C2BA(H2BA,H2BB), C2EA(H2EA,
 H2EB), C5EA(H5EA,H5EB), C51(H51A,H51B), C7AA(H7AA,H7AB), C9CA(H9CA,H9CB),
 C2DA(H2DA,H2DB), C7EA(H7EA,H7EB), C67(H67A,H67B), C6DA(H6DA,H6DB), C4FA(H4FA,
 H4FB), C73(H73A,H73B), C75(H75A,H75B), C5CA(H5CA,H5CB), C0CA(H0CA,H0CB),
 C0BA(H0BA,H0BB), C86(H86A,H86B), C88(H88A,H88B), C91(H91A,H91B), C95(H95A,
 H95B), C98(H98A,H98B), C8DA(H8DA,H8DB), C101(H10A,H10B), C103(H10C,H10D),
 C105(H10E,H10F), C107(H10G,H10H), C108(H10I,H10J), C109(H10K,H10L), C110(H11A,
 H11B), C113(H11C,H11D), C114(H11E,H11F), C115(H11G,H11H), C116(H11I,H11J),
 C117(H11K,H11L), C119(H11M,H11N), C122(H12A,H12B), C125(H12C,H12D), C126(H12E,
 H12F), C127(H12G,H12H), C129(H12I,H12J), C131(H13A,H13B), C133(H13C,H13D),
 C134(H13E,H13F), C135(H13G,H13H), C137(H13I,H13J), C138(H13K,H13L), C140(H14C,
 H14D), C141(H14E,H14F), C142(H14G,H14H), C143(H14I,H14J), C148(H14K,H14L),
 C150(H15A,H15B), C151(H15C,H15D), C155(H15E,H15F), C158(H15G,H15H), C160(H16C,
 H16D), C163(H16E,H16F), C169(H16G,H16H), C171(H17A,H17B), C173(H17C,H17D),
 C175(H17E,H17F), C178(H17G,H17H), C182(H18C,H18D), C183(H18E,H18F), C184(H18G,
 H18H), C185(H18I,H18J), C187(H18K,H18L), C188(H18M,H18N), C189(H18O,H18P),
 C190(H19C,H19D), C192(H19E,H19F), C195(H19G,H19H), C4(H4A,H4B), C1HA(H1HA,
 H1HB), C9JA(H9JA,H9JB), C9GA(H9GA,H9GB), C2MA(H2MA,H2MB), C5KA(H5KA,H5KB),
 C4IA(H4IA,H4IB), C7HA(H7HA,H7HB), C4LA(H4LA,H4LB), C6KA(H6KA,H6KB), C2IA(H2IA,
 H2IB), C1LA(H1LA,H1LB), C3HA(H3HA,H3HB), C38(H38A,H38B), C5HA(H5HA,H5HB),
 C9FA(H9FA,H9FB), C1JA(H1JA,H1JB), C1MA(H1MA,H1MB), C7FA(H7FA,H7FB), C9MA(H9MA,
 H9MB), C5MA(H5MA,H5MB), C6IA(H6IA,H6IB), C9HA(H9HA,H9HB), C5LA(H5LA,H5LB),
 C8JA(H8JA,H8JB), C7JA(H7JA,H7JB), C7MA(H7MA,H7MB), C3LA(H3LA,H3LB), C8IA(H8IA,
 H8IB), C5JA(H5JA,H5JB), C1IA(H1IA,H1IB), C81(H81A,H81B), C3GA(H3GA,H3GB),
 C6MA(H6MA,H6MB), C8LA(H8LA,H8LB), C8KA(H8KA,H8KB), C6GA(H6GA,H6GB), C121(H12K,
 H12L), C0LA(H0LA,H0LB), C5GA(H5GA,H5GB), C0NA(H0NA,H0NB)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C17(H17), C34(H34), C44(H44), C48(H48), C2CA(H2CA),
 C5AA(H5AA), C4AA(H4AA), C59(H59), C70(H70), C77(H77), C78(H78), C0EA(H0EA),
 C87(H87), C89(H89), C123(H123), C124(H124), C128(H128), C144(H144), C146(H146),
  C149(H149), C153(H153), C154(H154), C167(H167), C170(H170), C172(H172),
 C177(H177), C186(H186), C2KA(H2KA), C1KA(H1KA), C0GA(H0GA), C1GA(H1GA),
 C0KA(H0KA), C2GA(H2GA), C6JA(H6JA), C8FA(H8FA), C8GA(H8GA), C1NA(H1NA)
;
_shelx_res_checksum              24698
_shelx_hkl_checksum              57507
_shelx_fab_checksum              64045
_olex2_submission_special_instructions 'No special instructions were received'