Gold(I) Dimers with Hemilabile Azophosphine Ligands in Catalysis
Jordan, Emma J.; Greene, Bethan L.; English, Laura E.; Tait, Ellen M.; Davies, Paul; Jupp, Andrew R.; Dalton Transactions  (2026) –; doi:10.1039/D6DT00553E

data_7720738
_publ_section_title
;
 Gold(I) dimers with hemilabile azophosphine ligands in catalysis.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6008
_journal_page_last               6014
_journal_paper_doi               10.1039/d6dt00553e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C30 H50 Au2 N4 O2 P2, 2(F6 Sb)'
_chemical_formula_sum            'C30 H50 Au2 F12 N4 O2 P2 Sb2'
_chemical_formula_weight         1426.11
_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             2023-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-06-17 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.161(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4548(6)
_cell_length_b                   12.6126(5)
_cell_length_c                   14.7731(6)
_cell_measurement_reflns_used    6002
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      73.0130
_cell_measurement_theta_min      4.6800
_cell_volume                     2149.23(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3537
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -112.00 -15.00   1.00    1.68    --  -41.69 -57.00-120.00   97
  2  \w    -64.00  31.00   1.00    1.68    --  -41.69  38.00  60.00   95
  3  \w      6.00  81.00   1.00    1.68    --   41.69 -99.00 -90.00   75
  4  \w     27.00  95.00   1.00    1.68    --   41.69-125.00-180.00   68
  5  \w     33.00 112.00   1.00    6.71    --  102.88-125.00  60.00   79
  6  \w     33.00 130.00   1.00    6.71    --  102.88 -61.00  90.00   97
  7  \w     97.00 172.00   1.00    6.71    --  102.88 125.00-150.00   75
  8  \w     79.00 178.00   1.00    6.71    --  102.88  30.00-180.00   99
  9  \w    103.00 177.00   1.00    6.71    --  102.88  77.00-180.00   74
 10  \w     97.00 172.00   1.00    6.71    --  102.88 125.00-120.00   75
 11  \w     33.00 130.00   1.00    6.71    --  102.88 -61.00-120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0826860000
_diffrn_orient_matrix_UB_12      -0.0783643000
_diffrn_orient_matrix_UB_13      -0.0208765000
_diffrn_orient_matrix_UB_21      0.1037510000
_diffrn_orient_matrix_UB_22      0.0716640000
_diffrn_orient_matrix_UB_23      0.0570433000
_diffrn_orient_matrix_UB_31      0.0157126000
_diffrn_orient_matrix_UB_32      -0.0603721000
_diffrn_orient_matrix_UB_33      0.0947941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.106
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.039
_refine_diff_density_max         2.253
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3586
_reflns_number_total             4194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00553e2.cif
_cod_data_source_block           ET_ag_c
_cod_depositor_comments
'Adding full bibliography for 7720738--7720739.cif.'
_cod_original_cell_volume        2149.23(17)
_cod_database_code               7720738
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.456
_shelx_estimated_absorpt_t_min   0.159
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              92296
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.483
_oxdiff_exptl_absorpt_empirical_full_min 0.596