Gold(I) alkoxide and thiolate complexes as potential atomic layer deposition precursors.
Hoffman, Nicholas A.; Emslie, David J. H.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1234–1247; doi:10.1039/d5dt02836a

data_7720551
_publ_section_title
;
 Gold(I) alkoxide and thiolate complexes as potential atomic layer
 deposition precursors.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1234
_journal_page_last               1247
_journal_paper_doi               10.1039/d5dt02836a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C21 H27 Au3 F27 O3 P3'
_chemical_formula_sum            'C21 H27 Au3 F27 O3 P3'
_chemical_formula_weight         1524.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-14 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.921(18)
_cell_angle_beta                 86.684(12)
_cell_angle_gamma                86.06(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9564(18)
_cell_length_b                   11.5148(9)
_cell_length_c                   17.391(3)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.31
_cell_volume                     1978.6(5)
_computing_cell_refinement       'SAINT V8.40B (2, 2016)'
_computing_data_reduction        'SAINT V8.40B (2, 2016)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
432 frames, detector distance = 100.0 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23658
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.606
_diffrn_reflns_theta_min         2.048
_exptl_absorpt_coefficient_mu    11.370
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0294 after correction.
The Ratio of minimum to maximum transmission is 0.5735.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_preparation       'Vapour diffusion hexanes/DCM'
_exptl_crystal_recrystallization_method 'Vapour diffusion hexanes/DCM'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.127
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00109(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11033
_refine_ls_number_restraints     1707
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0305
_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^)+3.2483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9608
_reflns_number_total             11033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02836a2.cif
_cod_data_source_block           Au_pftb_PMe3
_cod_original_cell_volume        1978.6(6)
_cod_database_code               7720551
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.209
_shelx_estimated_absorpt_t_min   0.092
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 \\sim C1-C3 \\sim C1-C4 \\sim C8-C9 \\sim C8-C9A \\sim C8-C11 \\sim
C8-C11A \\sim C8-C10 \\sim C8-C10A
 \\sim C15-C17 \\sim C15-C17A \\sim C15-C18 \\sim C15-C18A \\sim C15-C16 \\sim
C15-C16A
 with sigma of 0.005
 C2-F1 \\sim C2-F2 \\sim C2-F3 \\sim C3-F4 \\sim C3-F5 \\sim C3-F6 \\sim C4-F7
\\sim C4-F8 \\sim C4-F9 \\sim F10-
 C9 \\sim F10A-C9A \\sim F11-C9 \\sim F11A-C9A \\sim F12-C9 \\sim F12A-C9A
\\sim F13-C10 \\sim F13A-C10A ~
 F14-C10 \\sim F14A-C10A \\sim F15-C10 \\sim F15A-C10A \\sim F16-C11 \\sim
F16A-C11A \\sim F17-C11 ~
 F17A-C11A \\sim F18-C11 \\sim F18A-C11A \\sim F19-C16 \\sim F19A-C16A \\sim
F20-C16 \\sim F20A-C16A ~
 F21-C16 \\sim F21A-C16A \\sim F22-C17 \\sim F22A-C17A \\sim F23-C17 \\sim
F23A-C17A \\sim F24-C17 ~
 F24A-C17A \\sim F25-C18 \\sim F25A-C18A \\sim F26-C18 \\sim F26A-C18A \\sim
F27-C18 \\sim F27A-C18A
 with sigma of 0.005
 F11-F10 \\sim F11A-F10A \\sim F11-F12 \\sim F11A-F12A \\sim F14-F15 \\sim
F14A-F15A \\sim F14-F13 ~
 F14A-F13A \\sim F15-F13 \\sim F15A-F13A \\sim F18-F16 \\sim F18A-F16A \\sim
F18-F17 \\sim F18A-F17A ~
 F10-F12 \\sim F10A-F12A \\sim F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F11-C8 \\sim F11A-C8 \\sim F14-C8 \\sim F14A-C8 \\sim F15-C8 \\sim F15A-C8
\\sim F18-C8 \\sim F18A-C8 \\sim
 F10-C8 \\sim F10A-C8 \\sim F16-C8 \\sim F16A-C8 \\sim F13-C8 \\sim F13A-C8
\\sim F12-C8 \\sim F12A-C8 ~
 F17-C8 \\sim F17A-C8
 with sigma of 0.04
 F20-C15 \\sim F20A-C15 \\sim F21-C15 \\sim F21A-C15 \\sim F24-C15 \\sim
F24A-C15 \\sim F23-C15 \\sim F23A-
 C15 \\sim F22-C15 \\sim F22A-C15 \\sim C15-F27 \\sim C15-F27A \\sim C15-F26
\\sim C15-F26A \\sim C15-F25 ~
 C15-F25A \\sim C15-F19 \\sim C15-F19A
 with sigma of 0.04
 F20-F21 \\sim F20A-F21A \\sim F20-F19 \\sim F20A-F19A \\sim F21-F19 \\sim
F21A-F19A \\sim F24-F23 ~
 F24A-F23A \\sim F24-F22 \\sim F24A-F22A \\sim F23-F22 \\sim F23A-F22A \\sim
F27-F26 \\sim F27A-F26A ~
 F27-F25 \\sim F27A-F25A \\sim F26-F25 \\sim F26A-F25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F20) = Uanis(F26A)
Uanis(F25A) = Uanis(F25)
Uanis(F21) = Uanis(F21A)
Uanis(F19A) = Uanis(F24)
Uanis(F22) = Uanis(F22A)
Uanis(F23A) = Uanis(F27)
Uanis(F26) = Uanis(F20A)
Uanis(F23A) = Uanis(F23)
Uanis(F27) = Uanis(F27A)
Uanis(F10A) = Uanis(F15)
Uanis(F18) = Uanis(F14A)
Uanis(F15A) = Uanis(F15)
Uanis(F16) = Uanis(F16A)
Uanis(F17A) = Uanis(F11)
Uanis(F12A) = Uanis(F12)
Uanis(F13A) = Uanis(F13)
Uanis(F10) = Uanis(F10A)
Uanis(F18A) = Uanis(F18)
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=
 Sof(F26A)=Sof(F27A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(C16)=Sof(C17)=Sof(C18)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(C9)=Sof(C10)=Sof(C11)=FVAR(2)
5.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              94513
_shelx_hkl_checksum              13236
_olex2_submission_special_instructions 'No special instructions were received'