Tuning the surface chemistry of NHC-protected Au<sub>13</sub> nanoclusters <i>via</i> a robust amide coupling procedure.
Laluk, Andrew L. D. M.; Buschmann, Dennis A.; Takano, Shinjiro; Sullivan, Angus I.; Aminfar, Parimah; Stamplecoskie, Kevin; Tsukuda, Tatsuya; Crudden, Cathleen M.; Chemical science 16 (2025) 18278–18285; doi:10.1039/d5sc02951a

data_1575268
_publ_section_title
;
 Tuning the surface chemistry of NHC-protected Au<sub>13</sub>
 nanoclusters <i>via</i> a robust amide coupling procedure.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              18278
_journal_page_last               18285
_journal_paper_doi               10.1039/d5sc02951a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C210 H222 Au13 Cl9 F12 N18 O36 P2'
_chemical_formula_weight         6743.60
_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_update_record
;
2025-04-17 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7634(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7415(11)
_cell_length_b                   27.9306(12)
_cell_length_c                   36.9007(18)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    108.0(5)
_cell_measurement_theta_max      25.3083
_cell_measurement_theta_min      2.2332
_cell_volume                     22946.5(19)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      108.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON 3'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            190018
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.49
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.474
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12856
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.047
_refine_diff_density_max         4.017
_refine_diff_density_min         -1.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2599
_refine_ls_number_reflns         42078
_refine_ls_number_restraints     4941
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+926.7207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32713
_reflns_number_total             42078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02951a2.cif
_cod_data_source_block           20221114DibenzoateimidazoleAu13PF6
_cod_depositor_comments
'Adding full bibliography for 1575265--1575268.cif.'
_cod_database_code               1575268
_shelx_res_checksum              79692
_shelx_fab_checksum              12259