[Au<sub>14</sub>(2-SAdm)<sub>9</sub>(Dppe)<sub>2</sub>]<sup>+</sup>: a gold nanocluster with a crystallization-induced emission enhancement phenomenon.
Liu, Dong; Gao, Guiqi; Zhang, Yongyu; Li, Qinzhen; Yang, Sha; Chai, Jinsong; Yu, Haizhu; Zhu, Manzhou; Chemical communications (Cambridge, England) 60 (2024) 1337–1340; doi:10.1039/d3cc06335f

data_7132589
_publ_section_title
;
 [Au<sub>14</sub>(2-SAdm)<sub>9</sub>(Dppe)<sub>2</sub>]<sup>+</sup>: a
 gold nanocluster with a crystallization-induced emission enhancement
 phenomenon.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1337
_journal_page_last               1340
_journal_paper_doi               10.1039/d3cc06335f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C142 H179 Au14 P4 S9, F3 P0.5, 1.5(C6 H14), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C151.5 H201 Au14 Cl F3 P4.5 S9'
_chemical_formula_weight         5300.00
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                75.0450(10)
_cell_angle_beta                 78.775(2)
_cell_angle_gamma                78.621(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8928(3)
_cell_length_b                   20.0176(4)
_cell_length_c                   29.1486(6)
_cell_measurement_reflns_used    69178
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.27
_cell_measurement_theta_min      4.63
_cell_volume                     8681.3(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53361
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         4.629
_exptl_absorpt_coefficient_mu    23.505
_exptl_absorpt_correction_T_max  0.3917
_exptl_absorpt_correction_T_min  0.0522
_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_density_diffrn    2.028
_exptl_crystal_description       block
_exptl_crystal_F_000             4943
_refine_diff_density_max         3.525
_refine_diff_density_min         -3.704
_refine_diff_density_rms         0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1666
_refine_ls_number_reflns         26608
_refine_ls_number_restraints     913
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0533
_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^)+(0.1140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22506
_reflns_number_total             26608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc06335f2.cif
_cod_data_source_block           Au14_PF6
_cod_depositor_comments          'Adding full bibliography for 7132589.cif.'
_cod_original_formula_sum        'C151.50 H201 Au14 Cl F3 P4.50 S9'
_cod_database_code               7132589
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Restrained distances
 Cl2-C82 \\sim Cl1-C82
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C00X) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02J) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C03O) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq,
Uanis(C03R) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C03U) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C040) \\sim Ueq,
Uanis(C042) \\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04C) \\sim Ueq,
Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq, Uanis(C04J) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C04O) \\sim Ueq, Uanis(C04P) \\sim Ueq,
Uanis(C04Q) \\sim Ueq, Uanis(C04S) \\sim Ueq, Uanis(C04T) \\sim Ueq,
Uanis(C04U) \\sim Ueq, Uanis(C04V) \\sim Ueq, Uanis(C04X) \\sim Ueq,
Uanis(C04Y) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C054) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C05A) \\sim Ueq,
Uanis(C05C) \\sim Ueq, Uanis(C05F) \\sim Ueq, Uanis(C05G) \\sim Ueq,
Uanis(C05I) \\sim Ueq, Uanis(C05L) \\sim Ueq, Uanis(C05Q) \\sim Ueq,
Uanis(C05S) \\sim Ueq, Uanis(C05U) \\sim Ueq, Uanis(C05X) \\sim Ueq,
Uanis(C060) \\sim Ueq, Uanis(C061) \\sim Ueq, Uanis(C062) \\sim Ueq,
Uanis(C068) \\sim Ueq, Uanis(C06A) \\sim Ueq, Uanis(C06C) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C82(0.5) H82A(0.5) H82B(0.5)
4.a Ternary CH refined with riding coordinates:
 C011(H011), C014(H014), C018(H018), C01B(H01C), C01D(H01D), C01G(H01G),
 C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020),
 C024(H024), C02G(H02G), C02H(H02H), C02N(H02N), C02O(H02O), C032(H032),
 C033(H033), C039(H039), C03A(H03C), C03B(H03D), C03E(H03G), C03L(H03N),
 C03V(H03Z), C049(H049), C04F(H04J), C04O(H04O), C04U(H04U), C04X(H04X),
 C052(H052), C05G(H05I), C05Q(H05Q), C05U(H05U), C068(H068), C23(H23), C54(H54),
  C2AA(H2AB), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01S(H01E,H01F), C027(H02A,H02B), C02C(H02C,H02D), C02J(H02F,
 H02J), C02L(H02K,H02L), C02V(H02M,H02P), C02W(H02R,H02S), C02X(H02T,H02V),
 C02Y(H02W,H02X), C036(H03A,H03B), C03D(H03E,H03F), C03F(H03H,H03I), C03H(H03J,
 H03K), C03J(H03L,H03M), C03N(H03P,H03Q), C03O(H03R,H03S), C03Q(H03T,H03U),
 C03R(H03V,H03W), C03U(H03Y,H), C03X(H0AA,HA), C03Z(H2AA,HB), C046(H04A,H04B),
 C04B(H04D,H04E), C04C(H04F,H04G), C04E(H04H,H04I), C04P(H04L,H04M), C04Q(H04N,
 H04P), C04S(H04Q,H04R), C04T(H04S,H04T), C04V(H04V,H04W), C04Y(H04Y,HC),
 C050(H05A,H05B), C057(H05C,H05D), C05C(H05F,H05G), C05L(H05K,H05L), C05X(H05M,
 H05N), C20(H20A,H20B), C35(H35A,H35B), C39(H39A,H39B), C49(H49A,H49B),
 C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C0AA(H0AB,H0AC), C13(H13A,
 H13B), C3AA(H3AA,H3AB), C43(H43A,H43B), C17(H17A,H17B), C9(H9A,H9B), C15(H15A,
 H15B), C82(H82A,H82B)
4.c Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C013(H013), C015(H015), C01J(H01J), C025(H025), C026(H026),
 C02E(H02E), C02I(H02I), C02Q(H02Q), C02U(H02U), C034(H034), C03M(H03O),
 C03S(H03X), C03W(H03), C03Y(H1AA), C040(H040), C042(H042), C04A(H04C),
 C04J(H04K), C054(H054), C05A(H05E), C05F(H05H), C05I(H05J), C05S(H05S),
 C060(H060), C061(H061), C062(H062), C06A(H06A), C06C(H06C), C36(H36), C56(H56),
  C8(H8), C12(H12), C19(H19), C21(H21), C22(H22), C46(H46), C47(H47), C50(H50),
 C60(H60), C26(H26), C4AA(H4AA), C1AA(H1AB), C25(H25)
4.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C89(H89A,H89B,H89C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              49143
_shelx_hkl_checksum              81287
_shelx_fab_checksum              13281
_olex2_submission_special_instructions 'No special instructions were received'