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_7250490
_publ_section_title
;
 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         'C23 H20 Au Br2 Cl3 N8'
_chemical_formula_sum            'C23 H20 Au Br2 Cl3 N8'
_chemical_formula_weight         871.61
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-12 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.315(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1824(2)
_cell_length_b                   22.9556(2)
_cell_length_c                   14.4701(1)
_cell_measurement_reflns_used    79553
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      31.701
_cell_measurement_theta_min      3.462
_cell_volume                     5626.51(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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      0.0400541
_diffrn_orient_matrix_UB_12      -0.0061958
_diffrn_orient_matrix_UB_13      0.0286646
_diffrn_orient_matrix_UB_21      0.0045532
_diffrn_orient_matrix_UB_22      -0.0132250
_diffrn_orient_matrix_UB_23      -0.0419070
_diffrn_orient_matrix_UB_31      0.0113274
_diffrn_orient_matrix_UB_32      0.0272286
_diffrn_orient_matrix_UB_33      -0.0138183
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            213128
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.228
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.384
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.095
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9913
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+36.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8975
_reflns_number_total             9913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02655e2.cif
_cod_data_source_block           ha269
_cod_original_cell_volume        5626.51(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250490
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.198
_shelx_estimated_absorpt_t_max   0.503
_shelx_res_checksum              71928