#------------------------------------------------------------------------------
#$Date: 2025-11-26 23:10:45 +0100 (Wed 26 de Nov de 2025) $
#$Revision: 303430 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135202
loop_
_publ_author_name
'Vesseur, David'
'Li, Shuo'
'Mallet-Ladeira, Sonia'
'Bourissou, Didier'
_publ_section_title
;
 Ligand exchange of tris(2,4-di-tert-butylphenyl) phosphite: a
 practical and efficient route to organo gold(I) complexes.
;
_journal_issue                   94
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18717
_journal_page_last               18720
_journal_paper_doi               10.1039/d5cc05744b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C17 H28 Au F3 N P'
_chemical_formula_sum            'C17 H28 Au F3 N P'
_chemical_formula_weight         531.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.893(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6430(11)
_cell_length_b                   8.8608(6)
_cell_length_c                   15.3181(11)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      35.02
_cell_measurement_theta_min      2.69
_cell_volume                     1970.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91404
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         3.177
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.573
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0158P)²+1.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0
_reflns_number_gt                7239
_reflns_number_total             8627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05744b2.cif
_cod_data_source_block           DV850
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135202
_shelx_shelxl_version_number     2019/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69054(11) 0.30173(19) 0.22192(11) 0.0283(3) Uani 1 1 d . . . . .
C2 C 0.68716(14) 0.1890(2) 0.15668(12) 0.0394(4) Uani 1 1 d . . . . .
H2 H 0.738438 0.123522 0.169101 0.047 Uiso 1 1 calc R U . . .
C3 C 0.61041(16) 0.1706(3) 0.07405(13) 0.0471(5) Uani 1 1 d . . . . .
H3 H 0.609337 0.092674 0.031075 0.057 Uiso 1 1 calc R U . . .
C4 C 0.53636(15) 0.2654(3) 0.05488(14) 0.0497(5) Uani 1 1 d . . . . .
H4 H 0.483655 0.252822 -0.00124 0.06 Uiso 1 1 calc R U . . .
C5 C 0.53854(14) 0.3794(3) 0.11744(14) 0.0451(5) Uani 1 1 d . . . . .
H5 H 0.487109 0.444967 0.103475 0.054 Uiso 1 1 calc R U . . .
C6 C 0.61489(12) 0.3998(2) 0.20070(12) 0.0316(3) Uani 1 1 d . . . . .
C7 C 0.6115(2) 0.6696(3) 0.2233(2) 0.0648(7) Uani 1 1 d . . . . .
H7A H 0.656717 0.677022 0.193211 0.097 Uiso 1 1 calc R U . . .
H7B H 0.625087 0.745915 0.272972 0.097 Uiso 1 1 calc R U . . .
H7C H 0.54954 0.686654 0.17627 0.097 Uiso 1 1 calc R U . . .
C8 C 0.5477(2) 0.5011(3) 0.3069(2) 0.0571(7) Uani 1 1 d . . . . .
H8A H 0.485811 0.510329 0.258318 0.086 Uiso 1 1 calc R U . . .
H8B H 0.556567 0.579429 0.3547 0.086 Uiso 1 1 calc R U . . .
H8C H 0.554626 0.401413 0.336419 0.086 Uiso 1 1 calc R U . . .
C9 C 0.88775(12) 0.3798(2) 0.28857(12) 0.0343(3) Uani 1 1 d . . . . .
C10 C 0.9233(2) 0.2538(3) 0.2424(2) 0.0658(7) Uani 1 1 d . . . . .
H10A H 0.970573 0.29447 0.221209 0.099 Uiso 1 1 calc R U . . .
H10B H 0.872183 0.213359 0.188371 0.099 Uiso 1 1 calc R U . . .
H10C H 0.950036 0.172995 0.288212 0.099 Uiso 1 1 calc R U . . .
C11 C 0.96888(15) 0.4426(4) 0.37289(16) 0.0549(6) Uani 1 1 d . . . . .
H11A H 1.016135 0.481646 0.351183 0.082 Uiso 1 1 calc R U . . .
H11B H 0.99521 0.361797 0.418815 0.082 Uiso 1 1 calc R U . . .
H11C H 0.946985 0.524176 0.402415 0.082 Uiso 1 1 calc R U . . .
C12 C 0.84921(19) 0.5088(3) 0.2187(2) 0.0545(6) Uani 1 1 d . . . . .
H12A H 0.824163 0.587155 0.247542 0.082 Uiso 1 1 calc R U . . .
H12B H 0.800176 0.470249 0.162087 0.082 Uiso 1 1 calc R U . . .
H12C H 0.898558 0.551704 0.201543 0.082 Uiso 1 1 calc R U . . .
C13 C 0.81095(14) 0.13663(19) 0.39244(12) 0.0327(3) Uani 1 1 d . . . . .
C14 C 0.72714(17) 0.1209(3) 0.42167(19) 0.0529(6) Uani 1 1 d . . . . .
H14A H 0.733504 0.028896 0.4591 0.079 Uiso 1 1 calc R U . . .
H14B H 0.670668 0.115021 0.365262 0.079 Uiso 1 1 calc R U . . .
H14C H 0.723964 0.208709 0.459226 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8165(3) -0.0049(2) 0.3374(2) 0.0669(10) Uani 1 1 d . . . . .
H15A H 0.86443 0.008723 0.311298 0.1 Uiso 1 1 calc R U . . .
H15B H 0.757013 -0.021579 0.286124 0.1 Uiso 1 1 calc R U . . .
H15C H 0.831649 -0.09228 0.379663 0.1 Uiso 1 1 calc R U . . .
C16 C 0.89785(17) 0.1482(3) 0.48146(15) 0.0508(5) Uani 1 1 d . . . . .
H16A H 0.901089 0.06146 0.522239 0.076 Uiso 1 1 calc R U . . .
H16B H 0.895942 0.241636 0.514951 0.076 Uiso 1 1 calc R U . . .
H16C H 0.952246 0.149057 0.464277 0.076 Uiso 1 1 calc R U . . .
C17 C 0.77352(15) 0.6643(2) 0.52707(13) 0.0374(4) Uani 1 1 d . . . . .
Au1 Au 0.77906(2) 0.50538(2) 0.43160(2) 0.02677(2) Uani 1 1 d . . . . .
F1 F 0.69173(11) 0.7371(2) 0.50416(14) 0.0841(6) Uani 1 1 d . . . . .
F2 F 0.83365(11) 0.78137(13) 0.54068(9) 0.0521(3) Uani 1 1 d . . . . .
F3 F 0.79449(15) 0.61386(16) 0.61685(10) 0.0731(5) Uani 1 1 d . . . . .
N1 N 0.61618(12) 0.51938(18) 0.26426(13) 0.0374(3) Uani 1 1 d . . . . .
P1 P 0.79313(3) 0.32338(5) 0.32973(3) 0.02407(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.15(15) . . ?
C2 C1 P1 120.33(14) . . ?
C6 C1 P1 121.48(13) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.86(18) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.39(18) . . ?
C5 C6 N1 120.44(17) . . ?
C1 C6 N1 120.17(15) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 109.8(2) . . ?
C12 C9 C11 107.7(2) . . ?
C10 C9 C11 108.8(2) . . ?
C12 C9 P1 106.24(14) . . ?
C10 C9 P1 115.31(16) . . ?
C11 C9 P1 108.71(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 109.4(2) . . ?
C16 C13 C14 108.47(17) . . ?
C15 C13 C14 108.3(2) . . ?
C16 C13 P1 108.03(14) . . ?
C15 C13 P1 117.86(14) . . ?
C14 C13 P1 104.35(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 C17 F2 101.98(16) . . ?
F1 C17 F3 105.39(18) . . ?
F2 C17 F3 101.66(16) . . ?
F1 C17 Au1 115.32(14) . . ?
F2 C17 Au1 114.87(13) . . ?
F3 C17 Au1 115.78(13) . . ?
C17 Au1 P1 176.93(6) . . ?
C6 N1 C8 113.33(17) . . ?
C6 N1 C7 113.31(19) . . ?
C8 N1 C7 111.5(2) . . ?
C1 P1 C9 105.06(8) . . ?
C1 P1 C13 106.33(8) . . ?
C9 P1 C13 114.83(8) . . ?
C1 P1 Au1 114.17(6) . . ?
C9 P1 Au1 109.02(6) . . ?
C13 P1 Au1 107.60(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(2) . ?
C1 C6 1.405(2) . ?
C1 P1 1.8339(16) . ?
C2 C3 1.392(3) . ?
C2 H2 0.95 . ?
C3 C4 1.371(4) . ?
C3 H3 0.95 . ?
C4 C5 1.384(3) . ?
C4 H4 0.95 . ?
C5 C6 1.396(3) . ?
C5 H5 0.95 . ?
C6 N1 1.434(3) . ?
C7 N1 1.462(3) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N1 1.457(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C12 1.528(3) . ?
C9 C10 1.533(3) . ?
C9 C11 1.538(3) . ?
C9 P1 1.8800(18) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C16 1.528(3) . ?
C13 C15 1.531(3) . ?
C13 C14 1.542(3) . ?
C13 P1 1.8812(17) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 F1 1.357(3) . ?
C17 F2 1.363(2) . ?
C17 F3 1.365(2) . ?
C17 Au1 2.0549(18) . ?
Au1 P1 2.3109(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.8(3) . . . . ?
P1 C1 C2 C3 -179.62(16) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 N1 179.5(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
P1 C1 C6 C5 179.60(15) . . . . ?
C2 C1 C6 N1 -178.45(17) . . . . ?
P1 C1 C6 N1 -0.6(2) . . . . ?
C5 C6 N1 C8 65.6(3) . . . . ?
C1 C6 N1 C8 -114.2(2) . . . . ?
C5 C6 N1 C7 -62.7(3) . . . . ?
C1 C6 N1 C7 117.5(2) . . . . ?
C2 C1 P1 C9 64.73(16) . . . . ?
C6 C1 P1 C9 -113.06(15) . . . . ?
C2 C1 P1 C13 -57.41(16) . . . . ?
C6 C1 P1 C13 124.80(14) . . . . ?
C2 C1 P1 Au1 -175.89(13) . . . . ?
C6 C1 P1 Au1 6.32(16) . . . . ?
C12 C9 P1 C1 48.88(17) . . . . ?
C10 C9 P1 C1 -72.93(19) . . . . ?
C11 C9 P1 C1 164.59(16) . . . . ?
C12 C9 P1 C13 165.32(15) . . . . ?
C10 C9 P1 C13 43.5(2) . . . . ?
C11 C9 P1 C13 -78.97(18) . . . . ?
C12 C9 P1 Au1 -73.88(16) . . . . ?
C10 C9 P1 Au1 164.30(17) . . . . ?
C11 C9 P1 Au1 41.82(17) . . . . ?
C16 C13 P1 C1 178.23(14) . . . . ?
C15 C13 P1 C1 53.7(2) . . . . ?
C14 C13 P1 C1 -66.48(15) . . . . ?
C16 C13 P1 C9 62.52(16) . . . . ?
C15 C13 P1 C9 -62.0(2) . . . . ?
C14 C13 P1 C9 177.80(14) . . . . ?
C16 C13 P1 Au1 -59.05(14) . . . . ?
C15 C13 P1 Au1 176.4(2) . . . . ?
C14 C13 P1 Au1 56.23(15) . . . . ?
