#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:33:57 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303761 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/95/7719586.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_7719586
loop_
_publ_author_name
'Coconubo-Guio, Laura'
'Moreno, Sonia'
'Monge, Miguel'
'Olmos, M. Elena'
'Lopéz-de-Luzuriaga, José M'
_publ_section_title
;
 Gold(I) complexes of 2-(diphenylphosphino)aniline: synthesis and
 influence of the perhalophenyl ligand on their assembly.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15923
_journal_page_last               15932
_journal_paper_doi               10.1039/d5dt01563d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C24 H16 Au Cl5 N P'
_chemical_formula_sum            'C24 H16 Au Cl5 N P'
_chemical_formula_weight         723.56
_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_method           SHELXL-2014/7
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.120(4)
_cell_angle_beta                 93.797(4)
_cell_angle_gamma                93.764(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1789(11)
_cell_length_b                   10.6136(12)
_cell_length_c                   11.2905(12)
_cell_measurement_reflns_used    9354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      3.15
_cell_volume                     1190.4(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29401
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.910
_diffrn_reflns_theta_min         3.392
_exptl_absorpt_coefficient_mu    6.822
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.0082
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.2789.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0278
_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/[σ²(Fo²)+(0.0170P)²+2.6941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5355
_reflns_number_total             5660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01563d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7719584--7719587.cif.'
_cod_database_code               7719586
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.876
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Au Au 0.34858(2) 0.25014(2) 0.26345(2) 0.03308(5) Uani 1 1 d . . . . .
C1 C 0.4914(4) 0.1696(4) 0.3565(4) 0.0339(8) Uani 1 1 d . . . . .
C2 C 0.5675(4) 0.0740(4) 0.3004(3) 0.0341(8) Uani 1 1 d . . . . .
C3 C 0.6652(4) 0.0199(4) 0.3637(4) 0.0338(8) Uani 1 1 d . . . . .
C4 C 0.6876(4) 0.0616(4) 0.4882(4) 0.0326(8) Uani 1 1 d . . . . .
C5 C 0.6127(4) 0.1551(4) 0.5480(4) 0.0332(8) Uani 1 1 d . . . . .
C6 C 0.5179(4) 0.2078(4) 0.4812(4) 0.0337(8) Uani 1 1 d . . . . .
Cl1 Cl 0.53894(11) 0.01789(13) 0.14431(9) 0.0465(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75787(11) -0.09772(11) 0.28975(10) 0.0425(2) Uani 1 1 d . . . . .
Cl3 Cl 0.81036(11) -0.00003(10) 0.56782(9) 0.0400(2) Uani 1 1 d . . . . .
Cl4 Cl 0.63861(10) 0.20537(10) 0.70321(9) 0.0390(2) Uani 1 1 d . . . . .
Cl5 Cl 0.42854(12) 0.32838(12) 0.55748(10) 0.0454(2) Uani 1 1 d . . . . .
P P 0.19581(10) 0.35143(9) 0.16590(9) 0.02938(19) Uani 1 1 d . . . . .
C7 C 0.2690(4) 0.4328(4) 0.0559(3) 0.0291(7) Uani 1 1 d . . . . .
C8A C 0.3455(4) 0.3625(4) -0.0279(4) 0.0326(8) Uani 0.75 1 d . . P A 1
H8A H 0.3637 0.2772 -0.0219 0.039 Uiso 0.75 1 calc R U P A 1
C8B C 0.3455(4) 0.3625(4) -0.0279(4) 0.0326(8) Uani 0.25 1 d . . P A 2
C9 C 0.3947(4) 0.4170(4) -0.1197(4) 0.0380(9) Uani 1 1 d . . . . .
H9 H 0.4447 0.3685 -0.1779 0.046 Uiso 1 1 calc R U . A 1
C10 C 0.3705(4) 0.5434(4) -0.1262(4) 0.0402(9) Uani 1 1 d . . . . .
H10 H 0.4036 0.5807 -0.1893 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2983(4) 0.6153(4) -0.0410(4) 0.0385(9) Uani 1 1 d . . . . .
H11 H 0.2841 0.7022 -0.0444 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2471(4) 0.5591(4) 0.0490(4) 0.0314(8) Uani 1 1 d . . . . .
H12 H 0.1964 0.6075 0.1066 0.038 Uiso 1 1 calc R U . . .
NA N -0.0013(5) 0.1615(5) 0.2526(4) 0.0402(11) Uani 0.75 1 d . . P B 1
HA1 H 0.0629 0.2106 0.2987 0.048 Uiso 0.75 1 calc R U P B 1
HA2 H -0.0531 0.1089 0.2836 0.048 Uiso 0.75 1 calc R U P B 1
NB N 0.3658(14) 0.2451(12) -0.0284(12) 0.035(3) Uani 0.25 1 d . . P A 2
HB1 H 0.4096 0.2020 -0.0855 0.042 Uiso 0.25 1 calc R U P A 2
HB2 H 0.3361 0.2071 0.0284 0.042 Uiso 0.25 1 calc R U P A 2
C13 C 0.0589(4) 0.2485(4) 0.0784(4) 0.0302(7) Uani 1 1 d . . . . .
C14 C 0.0329(4) 0.2464(4) -0.0449(4) 0.0325(8) Uani 1 1 d . . . . .
H14 H 0.0858 0.3018 -0.0825 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0686(4) 0.1654(4) -0.1141(4) 0.0378(9) Uani 1 1 d . . . . .
H15 H -0.0838 0.1641 -0.1982 0.045 Uiso 1 1 calc R U . . .
C16 C -0.1468(4) 0.0869(4) -0.0586(4) 0.0415(10) Uani 1 1 d . . . . .
H16 H -0.2174 0.0324 -0.1047 0.050 Uiso 1 1 calc R U . . .
C17 C -0.1239(4) 0.0867(4) 0.0626(5) 0.0436(10) Uani 1 1 d . . . . .
H17 H -0.1787 0.0317 0.0991 0.052 Uiso 1 1 calc R U . C 1
C18A C -0.0201(4) 0.1668(4) 0.1338(4) 0.0367(9) Uani 0.75 1 d . . P B 1
C18B C -0.0201(4) 0.1668(4) 0.1338(4) 0.0367(9) Uani 0.25 1 d . . P B 12
H18B H -0.0040 0.1657 0.2174 0.044 Uiso 0.25 1 calc R U P B 12
C19 C 0.1202(4) 0.4726(4) 0.2720(3) 0.0319(8) Uani 1 1 d . . . . .
C20 C -0.0046(4) 0.5099(4) 0.2435(4) 0.0366(9) Uani 1 1 d . . . . .
H20 H -0.0521 0.4716 0.1686 0.044 Uiso 1 1 calc R U . . .
C21 C -0.0598(5) 0.6038(4) 0.3253(4) 0.0427(10) Uani 1 1 d . . . . .
H21 H -0.1446 0.6302 0.3056 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0084(5) 0.6581(4) 0.4344(4) 0.0455(11) Uani 1 1 d . . . . .
H22 H -0.0297 0.7217 0.4900 0.055 Uiso 1 1 calc R U . . .
C23 C 0.1322(5) 0.6207(4) 0.4637(4) 0.0447(10) Uani 1 1 d . . . . .
H23 H 0.1786 0.6586 0.5393 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1892(4) 0.5271(4) 0.3824(4) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.2741 0.5012 0.4025 0.046 Uiso 1 1 calc R U . . .
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 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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
C1 Au P 176.55(12) . . ?
C6 C1 C2 115.4(3) . . ?
C6 C1 Au 121.5(3) . . ?
C2 C1 Au 123.2(3) . . ?
C1 C2 C3 123.1(4) . . ?
C1 C2 Cl1 118.6(3) . . ?
C3 C2 Cl1 118.3(3) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 Cl2 119.5(3) . . ?
C2 C3 Cl2 121.4(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 Cl3 120.2(3) . . ?
C3 C4 Cl3 120.1(3) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 Cl4 119.8(3) . . ?
C6 C5 Cl4 120.9(3) . . ?
C1 C6 C5 123.4(4) . . ?
C1 C6 Cl5 118.1(3) . . ?
C5 C6 Cl5 118.5(3) . . ?
C7 P C13 103.76(17) . . ?
C7 P C19 107.24(17) . . ?
C13 P C19 105.64(18) . . ?
C7 P Au 111.77(13) . . ?
C13 P Au 116.16(12) . . ?
C19 P Au 111.57(13) . . ?
C12 C7 C8B 119.4(4) . . ?
C12 C7 C8A 119.4(4) . . ?
C12 C7 P 122.5(3) . . ?
C8B C7 P 118.0(3) . . ?
C8A C7 P 118.0(3) . . ?
C9 C8A C7 120.2(4) . . ?
C9 C8A H8A 119.9 . . ?
C7 C8A H8A 119.9 . . ?
NB C8B C9 117.4(7) . . ?
NB C8B C7 122.3(7) . . ?
C9 C8B C7 120.2(4) . . ?
C8B C9 C10 119.6(4) . . ?
C8A C9 C10 119.6(4) . . ?
C8A C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18A NA HA1 120.0 . . ?
C18A NA HA2 120.0 . . ?
HA1 NA HA2 120.0 . . ?
C8B NB HB1 120.0 . . ?
C8B NB HB2 120.0 . . ?
HB1 NB HB2 120.0 . . ?
C14 C13 C18B 118.9(4) . . ?
C14 C13 C18A 118.9(4) . . ?
C14 C13 P 120.9(3) . . ?
C18B C13 P 120.2(3) . . ?
C18A C13 P 120.2(3) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18B 121.0(4) . . ?
C16 C17 C18A 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18A C17 H17 119.5 . . ?
NA C18A C13 123.0(4) . . ?
NA C18A C17 118.4(4) . . ?
C13 C18A C17 118.6(4) . . ?
C13 C18B C17 118.6(4) . . ?
C13 C18B H18B 120.7 . . ?
C17 C18B H18B 120.7 . . ?
C24 C19 C20 120.2(4) . . ?
C24 C19 P 119.0(3) . . ?
C20 C19 P 120.8(3) . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.2(4) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
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
Au C1 2.062(4) . ?
Au P 2.2883(10) . ?
C1 C6 1.391(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.403(5) . ?
C2 Cl1 1.746(4) . ?
C3 C4 1.389(6) . ?
C3 Cl2 1.733(4) . ?
C4 C5 1.389(6) . ?
C4 Cl3 1.727(4) . ?
C5 C6 1.397(5) . ?
C5 Cl4 1.727(4) . ?
C6 Cl5 1.743(4) . ?
P C7 1.815(4) . ?
P C13 1.821(4) . ?
P C19 1.827(4) . ?
C7 C12 1.389(5) . ?
C7 C8B 1.400(5) . ?
C7 C8A 1.400(5) . ?
C8A C9 1.386(6) . ?
C8A H8A 0.9500 . ?
C8B NB 1.277(13) . ?
C8B C9 1.386(6) . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
NA C18A 1.355(6) . ?
NA HA1 0.8800 . ?
NA HA2 0.8800 . ?
NB HB1 0.8800 . ?
NB HB2 0.8800 . ?
C13 C14 1.395(5) . ?
C13 C18B 1.404(5) . ?
C13 C18A 1.404(5) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(7) . ?
C16 H16 0.9500 . ?
C17 C18B 1.411(6) . ?
C17 C18A 1.411(6) . ?
C17 H17 0.9500 . ?
C18B H18B 0.9500 . ?
C19 C24 1.391(6) . ?
C19 C20 1.391(6) . ?
C20 C21 1.396(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
NA HA1 Au 0.88 2.97 3.611(5) 130.7 .
NB HB2 Au 0.88 2.60 3.301(14) 137.7 .
C9 H9 Cl4 0.95 2.93 3.855(5) 164.1 1_554
C9 H9 Cl5 0.95 2.93 3.630(4) 131.7 1_554
C12 H12 Cl4 0.95 2.97 3.452(4) 113.0 2_666
NA HA2 Cl2 0.88 2.83 3.668(5) 158.4 1_455
NB HB1 Cl2 0.88 2.77 3.195(13) 110.8 2_655
NB HB1 Cl1 0.88 2.40 3.091(13) 135.4 2_655
C17 H17 Cl2 0.95 2.85 3.727(5) 153.3 1_455
C17 H17 Cl1 0.95 2.95 3.676(5) 134.1 1_455
C15 H15 Cl3 0.95 2.96 3.768(4) 143.5 1_454
