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_1575265
_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            'C17 H16 N4'
_chemical_formula_weight         276.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   8.2692(5)
_cell_length_c                   13.0732(9)
_cell_measurement_reflns_used    3919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.52
_cell_measurement_theta_min      5.863
_cell_volume                     689.74(8)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26317
_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         28.288
_diffrn_reflns_theta_min         1.589
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_type   numerical_from_formula
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 1134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.0908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2860
_reflns_number_total             3403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02951a2.cif
_cod_data_source_block           mo_20230208_Bisbenzimidazole_0
_cod_depositor_comments
'Adding full bibliography for 1575265--1575268.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1575265
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              79362