Gold(i) and gold(iii) complexes of triazolyl-functionalised NHCs
Al-Buthabhak, Hawraa S.; Al-Ameed, Karrar; Yu, Yu; Sobolev, Alexandre N.; Moggach, Stephen A.; Al-Salami, Hani; Ferro, Vito; Baker, Murray V.; RSC Advances 15 (2025) 18123–18141; doi:10.1039/D5RA02655E

data_7250489
_publ_section_title
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 Gold(i) and gold(iii) complexes of triazolyl-functionalised NHCs
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18123
_journal_page_last               18141
_journal_paper_doi               10.1039/D5RA02655E
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '2(C23 H20 Au Br2 Cl N8), C4 H10 O'
_chemical_formula_sum            'C50 H50 Au2 Br4 Cl2 N16 O'
_chemical_formula_weight         1675.53
_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_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-01-12 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.698(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8645(3)
_cell_length_b                   35.428(2)
_cell_length_c                   33.529(3)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.522
_cell_measurement_theta_min      3.622
_cell_volume                     5766.3(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0050821
_diffrn_orient_matrix_UB_12      0.0100147
_diffrn_orient_matrix_UB_13      -0.0446854
_diffrn_orient_matrix_UB_21      -0.0328184
_diffrn_orient_matrix_UB_22      -0.0420544
_diffrn_orient_matrix_UB_23      -0.0108411
_diffrn_orient_matrix_UB_31      -0.3156710
_diffrn_orient_matrix_UB_32      0.0045267
_diffrn_orient_matrix_UB_33      -0.0025465
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27703
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.311
_diffrn_reflns_theta_max         67.311
_diffrn_reflns_theta_min         3.634
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.949
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.24800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       needle
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.574
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         10225
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0931
_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^)+(0.1000P)^2^+26.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5216
_reflns_number_total             10225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02655e2.cif
_cod_data_source_block           ha197
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250489
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.100
_shelx_estimated_absorpt_t_max   0.713
_shelx_res_checksum              18204