Synthesis, X-ray characterization, and DFT calculations of gold–nucleobase complexes: on the importance of regium bonds and anion–π interactions
Buils, Jordi; Terrón, Angel; Barceló-Oliver, Miquel; Fiol, Juan Jesús; García-Raso, Angel; Gomila, Rosa M.; Frontera, Antonio; CrystEngComm 27 (2025) 4081–4089; doi:10.1039/D5CE00363F

data_7250455
_publ_section_title
;
 Synthesis, X-ray characterization, and DFT calculations of
 gold--nucleobase complexes: on the importance of regium bonds and
 anion--\p interactions
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4081
_journal_page_last               4089
_journal_paper_doi               10.1039/D5CE00363F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C10 H17 Au Cl3 N3 O'
_chemical_formula_sum            'C10 H17 Au Cl3 N3 O'
_chemical_formula_weight         498.58
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.399(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1471(11)
_cell_length_b                   8.4748(5)
_cell_length_c                   11.7690(7)
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      67.93
_cell_measurement_theta_min      2.84
_cell_volume                     1552.69(17)
_computing_cell_refinement       'Bruker Apex4, 2021'
_computing_data_collection       'Bruker Apex4, 2021'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10792
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_min         5.684
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.504
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1405 before and 0.0821 after correction.
The Ratio of minimum to maximum transmission is 0.4349.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.971
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0095P)^2^+30.5415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2299
_reflns_number_total             2775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00363f2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7250455--7250456.cif.'
_cod_database_code               7250455
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.266
_shelx_estimated_absorpt_t_min   0.100
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
3. Others
 Fixed Sof: H7BC(0.5) H7BD(0.5) H7AA(0.5) H7AB(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 C9A(0.5) H9AA(0.5) H9AB(0.5) C10A(0.5) H10C(0.5) H10D(0.5) C11A(0.5) H11C(0.5)
 H11D(0.5) C12A(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7BC,H7BD), C7(H7AA,H7AB), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10C,H10D), C11A(H11C,
 H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
4.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F)
;
_shelx_res_checksum              87025
_olex2_exptl_crystal_mounting_method
'cryoloop, covered with Parabar 10320 (formerly known as Paratone)'
_olex2_submission_special_instructions 'No special instructions were received'