Reversible transformation between Au<sub>14</sub>Ag<sub>8</sub> and Au<sub>14</sub>Ag<sub>4</sub> nanoclusters.
Pan, Peiyao; Zhou, Chuanjun; Li, Hao; Zhu, Chen; Chen, Cheng; Kang, Xi; Zhu, Manzhou; Nanoscale 13 (2021) 17162–17167; doi:10.1039/d1nr05123g

data_1564691
_publ_section_title
;
 Reversible transformation between Au<sub>14</sub>Ag<sub>8</sub> and
 Au<sub>14</sub>Ag<sub>4</sub> nanoclusters.
;
_journal_issue                   40
_journal_name_full               Nanoscale
_journal_page_first              17162
_journal_page_last               17167
_journal_paper_doi               10.1039/d1nr05123g
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C150 H132 Ag4 Au14 Cl4 P12, 2(Cl)'
_chemical_formula_sum            'C150 H132 Ag4 Au14 Cl6 P12'
_chemical_formula_weight         5707.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.7170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4329(2)
_cell_length_b                   56.1369(8)
_cell_length_c                   18.7093(3)
_cell_measurement_reflns_used    55880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.12
_cell_measurement_theta_min      3.15
_cell_volume                     17011.6(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71621
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.150
_exptl_absorpt_coefficient_mu    27.910
_exptl_absorpt_correction_T_max  0.4875
_exptl_absorpt_correction_T_min  0.1642
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_description       block
_exptl_crystal_F_000             10432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.510
_refine_diff_density_min         -3.868
_refine_diff_density_rms         0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         26239
_refine_ls_number_restraints     1764
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1443P)^2^+164.8737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21717
_reflns_number_total             26239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr05123g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1564691--1564692.cif.'
_cod_database_code               1564691
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.102
_shelx_estimated_absorpt_t_min   0.025
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C016 \\sim C01E \\sim C02R \\sim C028 \\sim C1 \\sim C02Z \\sim C017 \\sim C01S
\\sim C03Q \\sim C04M \\sim C04D \\sim C01M \\sim C019 \\sim C01B \\sim C01D
\\sim C032 \\sim C87 \\sim C033 \\sim C03O \\sim C03E \\sim C01F \\sim C01G
\\sim C01H \\sim C02S \\sim C044 \\sim C03I \\sim C04O \\sim C01U \\sim C01I
\\sim C03F \\sim C28 \\sim C55 \\sim C153 \\sim C70 \\sim C01K \\sim C01L \\sim
C03N \\sim C04L \\sim C04P \\sim C03V \\sim C02T \\sim C01N \\sim C01P \\sim
C01J \\sim C02F \\sim C03B \\sim C02Y \\sim C026 \\sim C01R \\sim C024 \\sim
C045 \\sim C04T \\sim C049 \\sim C035 \\sim C01T \\sim C01Y \\sim C01C \\sim
C03J \\sim C04B \\sim C04S \\sim C03R \\sim C01Z \\sim C020 \\sim C02P \\sim
C04N \\sim C27 \\sim C04X \\sim C03T \\sim C022 \\sim C025 \\sim C036 \\sim
C051 \\sim C04G \\sim C03W \\sim C027 \\sim C04C \\sim C04Q \\sim C03M \\sim
C04F \\sim C03C \\sim C029 \\sim C01W \\sim C046 \\sim C043 \\sim C03H \\sim
C01Q \\sim C02A \\sim C01O \\sim C03X \\sim C047 \\sim C04E \\sim C02C \\sim
C02D \\sim C03A \\sim C03D \\sim C041 \\sim C04K \\sim C034 \\sim C02E \\sim
C023 \\sim C042 \\sim C02W \\sim C02Q \\sim C02H \\sim C02J \\sim C02B \\sim
C031 \\sim C03K \\sim C021 \\sim C02I \\sim C02M \\sim C03L \\sim C04U \\sim
C04Z \\sim C04Y \\sim C01V \\sim C02O \\sim C037 \\sim C17 \\sim C18 \\sim C2
\\sim C24 \\sim C02X \\sim C02K \\sim C03S \\sim C04J \\sim C04I \\sim C03Z
\\sim C03P \\sim C03Y \\sim C04H \\sim C04V \\sim C050 \\sim C22 \\sim C039
\\sim C02U \\sim C02V \\sim C04R \\sim C15 \\sim C04A \\sim C13 \\sim C29 \\sim
C34 \\sim C02N \\sim C11 \\sim C154 \\sim C130 \\sim C23 \\sim C01X \\sim C01A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C016) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C017)
\\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C04M) \\sim Ueq,
Uanis(C04D) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C153)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C04P) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C045) \\sim Ueq,
Uanis(C04T) \\sim Ueq, Uanis(C049) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04S) \\sim Ueq,
Uanis(C03R) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C04X)
\\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C025) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C051) \\sim Ueq, Uanis(C04G) \\sim Ueq,
Uanis(C03W) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C04C) \\sim Ueq,
Uanis(C04Q) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C04F) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C046) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C03X) \\sim Ueq, Uanis(C047) \\sim Ueq, Uanis(C04E) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03D) \\sim Ueq, Uanis(C041) \\sim Ueq, Uanis(C04K) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C042) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C021) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C03L) \\sim Ueq,
Uanis(C04U) \\sim Ueq, Uanis(C04Z) \\sim Ueq, Uanis(C04Y) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C03S) \\sim Ueq,
Uanis(C04J) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C04H) \\sim Ueq,
Uanis(C04V) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C039)
\\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C04A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C01X)
\\sim Ueq, Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01B(H01C,H01D), C01F(H01F,H01G), C01G(H01H,H01I), C01K(H01J,
 H01K), C01Z(H01P,H01Q)
3.b Aromatic/amide H refined with riding coordinates:
 C01E(H01E), C02R(H02R), C028(H028), C1(H1), C02Z(H02Z), C01S(H01S),
 C03Q(H03Q), C04M(H04M), C04D(H04D), C01M(H01M), C032(H032), C87(H87),
 C033(H033), C03O(H03O), C03E(H03E), C02S(H02S), C044(H044), C03I(H03I),
 C04O(H04O), C01U(H01U), C03F(H03F), C28(H28), C55(H55), C153(H153), C70(H70),
 C03N(H03N), C04L(H04L), C04P(H04P), C03V(H03V), C02T(H02T), C01N(H01N),
 C01J(H01L), C02F(H02F), C03B(H03B), C02Y(H02Y), C026(H026), C01R(H01R),
 C045(H045), C04T(H04T), C049(H049), C035(H035), C01C(H01O), C03J(H03J),
 C04B(H04B), C04S(H04S), C03R(H03R), C02P(H02P), C04N(H04N), C27(H27),
 C04X(H04X), C03T(H03T), C025(H025), C036(H036), C051(H051), C04G(H04G),
 C03W(H03W), C04C(H04C), C04Q(H04Q), C03M(H03M), C04F(H04F), C03C(H03C),
 C01W(H01W), C046(H046), C043(H043), C03H(H03H), C01Q(H01T), C01O(H01V),
 C03X(H03X), C047(H047), C04E(H04E), C02C(H02C), C03A(H03A), C03D(H03D),
 C041(H041), C04K(H04K), C034(H034), C023(H023), C042(H042), C02W(H02W),
 C02Q(H02Q), C02H(H02H), C02B(H02B), C031(H031), C03K(H03K), C021(H021),
 C02I(H02I), C03L(H03L), C04U(H04U), C04Z(H04Z), C04Y(H04Y), C01V(H01X),
 C02O(H02O), C17(H17), C18(H18), C2(H2), C24(H24), C02K(H02K), C03S(H03S),
 C04J(H04J), C04I(H04I), C03Z(H03Z), C03P(H03P), C03Y(H03Y), C04H(H04H),
 C04V(H04V), C050(H050), C22(H22), C02U(H02U), C02V(H02V), C04R(H04R),
 C04A(H04A), C13(H13), C29(H29), C34(H34), C02N(H02N), C11(H11), C154(H154),
 C130(H130), C23(H23), C01X(H01Y)
3.c Fitted hexagon refined as free rotating group:
 C016(C01E,C02R,C028,C1,C02Z), C017(C01S,C03Q,C04M,C04D,C01M), C01D(C032,C87,
 C033,C03O,C03E), C01H(C02S,C044,C03I,C04O,C01U), C01I(C03F,C28,C55,C153,C70),
 C01L(C03N,C04L,C04P,C03V,C02T), C01P(C01J,C02F,C03B,C02Y,C026), C01R(C024,C045,
 C04T,C049,C035), C01Y(C01C,C03J,C04B,C04S,C03R), C020(C02P,C04N,C27,C04X,C03T),
  C022(C025,C036,C051,C04G,C03W), C027(C04C,C04Q,C03M,C04F,C03C), C029(C01W,
 C046,C043,C03H,C01Q), C02A(C01O,C03X,C047,C04E,C02C), C02D(C03A,C03D,C041,C04K,
 C034), C02E(C023,C042,C02W,C02Q,C02H), C02J(C02B,C031,C03K,C021,C02I),
 C02M(C03L,C04U,C04Z,C04Y,C01V), C02O(C037,C17,C18,C2,C24), C02X(C02K,C03S,C04J,
 C04I,C03Z), C050(C22,C039,C02U,C02V,C04R), C15(C04A,C13,C29,C34,C02N),
 C11(C154,C130,C23,C01X,C01A)
;
_shelx_res_checksum              67313
_shelx_fab_checksum              61693
_olex2_submission_special_instructions 'No special instructions were received'