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_1564692
_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         'C154 H132 Ag8 Au14 Cl4 N4 P12'
_chemical_formula_sum            'C154 H132 Ag8 Au14 Cl4 N4 P12'
_chemical_formula_weight         6172.56
_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
_audit_creation_date             2021-09-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-10 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.862(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3969(5)
_cell_length_b                   23.5948(4)
_cell_length_c                   23.5308(5)
_cell_measurement_reflns_used    37633
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.77
_cell_measurement_theta_min      3.75
_cell_volume                     9657.7(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      '19 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53951
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         3.747
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    27.508
_exptl_absorpt_correction_T_max  0.2113
_exptl_absorpt_correction_T_min  0.0321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5628
_refine_diff_density_max         8.229
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         15195
_refine_ls_number_restraints     907
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0942
_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          0.2574
_refine_ls_wR_factor_ref         0.2872
_reflns_d_resolution_high        0.821
_reflns_d_resolution_low         11.797
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              19
_reflns_limit_h_min              -21
_reflns_limit_k_max              22
_reflns_limit_k_min              -28
_reflns_limit_l_max              19
_reflns_limit_l_min              -28
_reflns_number_gt                298
_reflns_number_total             562
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d1nr05123g2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1564691--1564692.cif.'
_cod_database_code               1564692
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Ag08-C40
 2.07 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C5 \\sim C019 \\sim C01Q \\sim C49 \\sim C36 \\sim C01L \\sim C10 \\sim C12
\\sim C15 \\sim C01A \\sim C02E \\sim C67 \\sim C70 \\sim C02I \\sim C14 \\sim
C01B \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01J \\sim
C01M \\sim C43 \\sim C01Y \\sim C01V \\sim C01C \\sim C01K \\sim C01O \\sim
C01P \\sim C01R \\sim C11 \\sim C46 \\sim C81 \\sim C54 \\sim C027 \\sim C01S
\\sim C01T \\sim C01W \\sim C01X \\sim C01Z \\sim C021 \\sim C022 \\sim C023
\\sim C024 \\sim C026 \\sim C028 \\sim C02A \\sim C02B \\sim C02S \\sim C53
\\sim C029 \\sim C38 \\sim C02C \\sim C02D \\sim C02F \\sim C02H \\sim C3 \\sim
C02K \\sim C02L \\sim C02O \\sim C02P \\sim C02R \\sim C02T \\sim C02U \\sim
C02V \\sim C02W \\sim C02X \\sim C30 \\sim C39 \\sim C44 \\sim C48 \\sim C50
\\sim C52 \\sim C63 \\sim C64 \\sim C40: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N9 \\sim N16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C5) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C02E)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01E)
\\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C01Y)
\\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C02D) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02T) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N9) \\sim Ueq, Uanis(N16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C01B(H01A,H01B), C01T(H01D,H01F)
4.b Aromatic/amide H refined with riding coordinates:
 C019(H019), C01Q(H01Q), C49(H49), C36(H36), C01L(H01L), C01S(H01S),
 C02H(H02H), C02W(H02W), C02K(H02K), C022(H022), C02E(H02E), C67(H67), C70(H70),
  C02I(H02I), C14(H14), C01E(H01E), C01W(H01W), C02F(H02F), C01G(H01G),
 C028(H028), C01M(H01M), C43(H43), C01Y(H01Y), C01V(H01V), C01C(H01C),
 C01O(H01O), C01R(H01R), C46(H46), C81(H81), C54(H54), C027(H027), C01H(H01H),
 C02A(H02A), C02R(H02R), C02V(H02V), C026(H026), C15(H15), C01Z(H01Z),
 C02T(H02T), C02D(H02D), C021(H021), C02S(H02S), C53(H53), C029(H029), C38(H38),
  C02C(H02C), C3(H3), C50(H50), C02P(H02P), C02O(H02O), C01P(H01P), C02U(H02U),
 C30(H30), C52(H52), C48(H48), C63(H63), C02X(H02X), C39(H39), C44(H44),
 C64(H64)
4.c Fitted hexagon refined as free rotating group:
 C5(C019,C01Q,C49,C36,C01L), C10(C01S,C02H,C02W,C02K,C022), C01A(C02E,C67,C70,
 C02I,C14), C01E(C01F,C01W,C02F,C01G,C028), C01J(C01M,C43,C01Y,C01V,C01C),
 C01R(C11,C46,C81,C54,C027), C023(C01H,C02A,C02R,C02V,C026), C024(C15,C01Z,C02T,
 C02D,C021), C02B(C02S,C53,C029,C38,C02C), C3(C50,C02P,C02O,C01P,C01D),
 C02L(C02U,C30,C52,C48,C63)
;
_shelx_res_checksum              68992
_shelx_fab_checksum              66997
_olex2_submission_special_instructions 'No special instructions were received'