Achieving (quasi)-monocoordination in metal complexes with an exceptionally bulky carbene ligand.
Zapf, Ludwig; Rivard, Eric; Chemical science 17 (2026) 6500–6506; doi:10.1039/d5sc09514j

data_1577013
_publ_section_title
;
 Achieving (quasi)-monocoordination in metal complexes with an
 exceptionally bulky carbene ligand.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6500
_journal_page_last               6506
_journal_paper_doi               10.1039/d5sc09514j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C45 H34 Au Cl N2, C H2 Cl2'
_chemical_formula_sum            'C46 H36 Au Cl3 N2'
_chemical_formula_weight         920.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-07-22
_audit_update_record
;
2025-11-25 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.734(9)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   44.633(11)
_cell_length_b                   11.005(3)
_cell_length_c                   32.902(8)
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.33
_cell_volume                     15878(7)
_computing_cell_refinement       'Saint+ ver. 8.40B (Bruker AXS)'
_computing_data_collection       'BIS 6.2.14 / APEX4 ver. 2021.10 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.40B (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 CPA
_diffrn_detector_area_resol_mean 7.5
_diffrn_detector_type            'Photon III'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_type
;
 Sparks R.A., Computational Crystallography p1-18 (Clarendon Press, 1982)
;
_diffrn_orient_matrix_UB_11      -0.0095472
_diffrn_orient_matrix_UB_12      0.0808788
_diffrn_orient_matrix_UB_13      -0.0078924
_diffrn_orient_matrix_UB_21      0.0198443
_diffrn_orient_matrix_UB_22      0.0408884
_diffrn_orient_matrix_UB_23      0.0111129
_diffrn_orient_matrix_UB_31      0.0059232
_diffrn_orient_matrix_UB_32      -0.0066238
_diffrn_orient_matrix_UB_33      -0.0277697
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            98516
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.908
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       plate
_exptl_crystal_F_000             7296
_exptl_crystal_preparation
;
 Crystals were grown at 20 \%C from saturated solution in DCM/hexane. For 
 data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.102
_refine_diff_density_max         2.264
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         15882
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+114.7862P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13594
_reflns_number_total             15882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09514j3.cif
_cod_data_source_block           5-CH2Cl2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1577013
_shelx_shelxl_version_number     2019/1
_exptl_absorpt_special_details
;
 Incident beam scaling, empirical absorption correction using spherical 
 harmonics, and outlier rejection was employed as implemented in SADABS. 
 Additional spherical absorption correction with mu*r value set to 0.2 was 
 applied.
;
_shelx_estimated_absorpt_t_min   0.329
_shelx_estimated_absorpt_t_max   0.689
_shelx_res_checksum              66577
_shelx_fab_checksum              67718