#------------------------------------------------------------------------------
#$Date: 2026-03-05 08:39:52 +0100 (Thu, 05 Mar 2026) $
#$Revision: 304843 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251730.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_7251730
loop_
_publ_author_name
'Zeng, Yanyan'
'Zheng, Fei'
'Jin, Lingyu'
'Chen, Qiu Mei'
'Zhou, Ping'
'Mou, Xiaoqing'
'Wu, Xiang Hua'
'Zhang, Jun Feng'
'Ren, Wen Xiu'
_publ_section_title
;
 Synthesis and antitumor activity of mono and digold(i) alkynyl complexes
 with oligo(ethylene glycol)methylether.
;
_journal_issue                   8
_journal_name_full               'RSC advances'
_journal_page_first              7092
_journal_page_last               7096
_journal_paper_doi               10.1039/d5ra08951d
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         '2(C29 H26 Au O2 P)'
_chemical_formula_sum            'C58 H52 Au2 O4 P2'
_chemical_formula_weight         1268.87
_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     iterative
_audit_creation_date             2023-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.47(3)
_cell_angle_beta                 110.71(3)
_cell_angle_gamma                110.25(3)
_cell_formula_units_Z            1
_cell_length_a                   10.434(2)
_cell_length_b                   10.785(2)
_cell_length_c                   13.251(3)
_cell_measurement_reflns_used    11902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      3.197
_cell_volume                     1285.1(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9554
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.197
_exptl_absorpt_coefficient_mu    5.809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_refine_diff_density_max         1.282
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3083
_reflns_number_total             4431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra08951d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1285.2(6)
_cod_database_code               7251730
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10
 1.47 with sigma of 0.02
3. Rigid bond restraints
 C9, C10, C11, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Au1 Au 0.34498(6) 0.43644(5) 0.14651(4) 0.0648(3) Uani 1 1 d . . . . .
P1 P 0.5906(4) 0.5689(4) 0.2336(3) 0.0575(8) Uani 1 1 d . . . . .
O1 O -0.5323(13) -0.0779(13) -0.3377(9) 0.092(3) Uani 1 1 d . . . . .
O2 O -0.714(2) -0.202(2) -0.5483(15) 0.153(6) Uani 1 1 d . U . . .
C1 C 0.1292(19) 0.3130(15) 0.0578(11) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.014(2) 0.2432(17) -0.0067(15) 0.077(4) Uani 1 1 d . . . . .
C3 C -0.1320(16) 0.1638(15) -0.0905(12) 0.069(4) Uani 1 1 d . . . . .
C4 C -0.172(2) 0.0267(18) -0.1284(14) 0.089(5) Uani 1 1 d . . . . .
H4 H -0.1044 -0.0125 -0.0959 0.106 Uiso 1 1 calc R . . . .
C5 C -0.3007(17) -0.0492(16) -0.2085(14) 0.077(4) Uani 1 1 d . . . . .
H5 H -0.3219 -0.1390 -0.2328 0.093 Uiso 1 1 calc R . . . .
C6 C -0.3998(16) 0.0056(15) -0.2538(12) 0.067(4) Uani 1 1 d . . . . .
C7 C -0.3697(17) 0.1340(16) -0.2176(13) 0.077(4) Uani 1 1 d . . . . .
H7 H -0.4399 0.1703 -0.2498 0.092 Uiso 1 1 calc R . . . .
C8 C -0.2413(16) 0.2114(16) -0.1365(13) 0.081(5) Uani 1 1 d . . . . .
H8 H -0.2257 0.2992 -0.1107 0.097 Uiso 1 1 calc R . . . .
C9 C -0.627(2) -0.027(2) -0.4095(17) 0.105(5) Uani 1 1 d D U . . .
H9A H -0.5733 0.0340 -0.4458 0.126 Uiso 1 1 calc R . . . .
H9B H -0.6594 0.0230 -0.3684 0.126 Uiso 1 1 calc R . . . .
C10 C -0.762(3) -0.140(2) -0.4957(19) 0.133(7) Uani 1 1 d D U . . .
H10A H -0.8176 -0.2012 -0.4605 0.160 Uiso 1 1 calc R . . . .
H10B H -0.8267 -0.1033 -0.5452 0.160 Uiso 1 1 calc R . . . .
C11 C -0.842(4) -0.329(3) -0.616(3) 0.197(11) Uani 1 1 d . U . . .
H11A H -0.8046 -0.3923 -0.6358 0.295 Uiso 1 1 calc GR . . . .
H11B H -0.9030 -0.3097 -0.6816 0.295 Uiso 1 1 calc GR . . . .
H11C H -0.8998 -0.3673 -0.5745 0.295 Uiso 1 1 calc GR . . . .
C12 C 0.7049(14) 0.4808(13) 0.2122(10) 0.054(3) Uani 1 1 d . . . . .
C13 C 0.6839(19) 0.3574(16) 0.2431(14) 0.083(5) Uani 1 1 d . . . . .
H13 H 0.6158 0.3228 0.2750 0.100 Uiso 1 1 calc R . . . .
C14 C 0.7644(18) 0.2839(15) 0.2268(13) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.7552 0.2033 0.2518 0.089 Uiso 1 1 calc R . . . .
C15 C 0.855(2) 0.3311(17) 0.1748(14) 0.079(5) Uani 1 1 d . . . . .
H15 H 0.9061 0.2811 0.1622 0.095 Uiso 1 1 calc R . . . .
C16 C 0.8741(17) 0.4539(16) 0.1387(11) 0.074(4) Uani 1 1 d . . . . .
H16 H 0.9375 0.4848 0.1024 0.089 Uiso 1 1 calc R . . . .
C17 C 0.7966(17) 0.5298(14) 0.1579(11) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.8072 0.6114 0.1343 0.077 Uiso 1 1 calc R . . . .
C18 C 0.6497(16) 0.7229(14) 0.1858(11) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.567(2) 0.7359(17) 0.0846(16) 0.084(5) Uani 1 1 d . . . . .
H19 H 0.4779 0.6658 0.0417 0.101 Uiso 1 1 calc R . . . .
C20 C 0.616(3) 0.855(3) 0.0434(18) 0.119(8) Uani 1 1 d . . . . .
H20 H 0.5573 0.8650 -0.0247 0.143 Uiso 1 1 calc R . . . .
C21 C 0.750(4) 0.954(2) 0.106(2) 0.126(9) Uani 1 1 d . . . . .
H21 H 0.7858 1.0299 0.0772 0.151 Uiso 1 1 calc R . . . .
C22 C 0.831(3) 0.946(3) 0.205(2) 0.129(8) Uani 1 1 d . . . . .
H22 H 0.9194 1.0175 0.2469 0.155 Uiso 1 1 calc R . . . .
C23 C 0.781(2) 0.825(2) 0.2471(16) 0.097(5) Uani 1 1 d . . . . .
H23 H 0.8382 0.8176 0.3166 0.116 Uiso 1 1 calc R . . . .
C24 C 0.6560(18) 0.6164(17) 0.3808(12) 0.071(4) Uani 1 1 d . . . . .
C25 C 0.788(2) 0.625(2) 0.4480(13) 0.104(7) Uani 1 1 d . . . . .
H25 H 0.8464 0.5991 0.4197 0.125 Uiso 1 1 calc R . . . .
C26 C 0.842(2) 0.672(3) 0.5613(14) 0.121(8) Uani 1 1 d . . . . .
H26 H 0.9369 0.6824 0.6082 0.145 Uiso 1 1 calc R . . . .
C27 C 0.746(3) 0.703(2) 0.6008(15) 0.118(8) Uani 1 1 d . . . . .
H27 H 0.7789 0.7339 0.6756 0.142 Uiso 1 1 calc R . . . .
C28 C 0.608(2) 0.6888(17) 0.5336(14) 0.082(5) Uani 1 1 d . . . . .
H28 H 0.5445 0.7050 0.5617 0.098 Uiso 1 1 calc R . . . .
C29 C 0.5642(19) 0.6495(17) 0.4216(14) 0.080(4) Uani 1 1 d . . . . .
H29 H 0.4722 0.6454 0.3734 0.096 Uiso 1 1 calc R . . . .
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'
O O 0.0106 0.0060 '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 Au1 P1 175.1(3) . . ?
C12 P1 Au1 110.4(4) . . ?
C18 P1 Au1 115.1(5) . . ?
C18 P1 C12 104.4(6) . . ?
C18 P1 C24 105.5(7) . . ?
C24 P1 Au1 115.2(5) . . ?
C24 P1 C12 105.3(6) . . ?
C6 O1 C9 121.9(14) . . ?
C10 O2 C11 108(2) . . ?
C2 C1 Au1 169.0(12) . . ?
C1 C2 C3 176.0(18) . . ?
C4 C3 C2 120.4(14) . . ?
C8 C3 C2 124.7(14) . . ?
C8 C3 C4 114.9(14) . . ?
C5 C4 C3 123.0(14) . . ?
C4 C5 C6 118.9(15) . . ?
C5 C6 O1 116.5(14) . . ?
C7 C6 O1 123.2(13) . . ?
C7 C6 C5 120.3(15) . . ?
C8 C7 C6 121.6(14) . . ?
C7 C8 C3 121.0(14) . . ?
O1 C9 C10 111.2(18) . . ?
O2 C10 C9 107(2) . . ?
C13 C12 P1 117.4(10) . . ?
C17 C12 P1 121.3(10) . . ?
C17 C12 C13 120.9(12) . . ?
C12 C13 C14 120.3(12) . . ?
C15 C14 C13 119.0(14) . . ?
C14 C15 C16 122.0(14) . . ?
C15 C16 C17 119.1(14) . . ?
C12 C17 C16 118.5(13) . . ?
C19 C18 P1 120.0(12) . . ?
C23 C18 P1 120.8(14) . . ?
C23 C18 C19 119.0(16) . . ?
C18 C19 C20 120.8(19) . . ?
C21 C20 C19 119(2) . . ?
C22 C21 C20 122(2) . . ?
C21 C22 C23 119(2) . . ?
C18 C23 C22 120(2) . . ?
C25 C24 P1 122.2(11) . . ?
C25 C24 C29 120.2(15) . . ?
C29 C24 P1 117.5(12) . . ?
C24 C25 C26 121.6(16) . . ?
C27 C26 C25 117.1(19) . . ?
C28 C27 C26 122.0(16) . . ?
C27 C28 C29 118.4(15) . . ?
C28 C29 C24 120.5(16) . . ?
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
Au1 P1 2.274(4) . ?
Au1 C1 2.035(17) . ?
P1 C12 1.845(13) . ?
P1 C18 1.788(15) . ?
P1 C24 1.806(14) . ?
O1 C6 1.386(18) . ?
O1 C9 1.39(2) . ?
O2 C10 1.27(2) . ?
O2 C11 1.50(3) . ?
C1 C2 1.16(2) . ?
C2 C3 1.45(2) . ?
C3 C4 1.41(2) . ?
C3 C8 1.37(2) . ?
C4 C5 1.33(2) . ?
C5 C6 1.340(19) . ?
C6 C7 1.334(19) . ?
C7 C8 1.33(2) . ?
C9 C10 1.526(17) . ?
C12 C13 1.38(2) . ?
C12 C17 1.372(18) . ?
C13 C14 1.40(2) . ?
C14 C15 1.33(2) . ?
C15 C16 1.40(2) . ?
C16 C17 1.405(18) . ?
C18 C19 1.36(2) . ?
C18 C23 1.36(2) . ?
C19 C20 1.42(2) . ?
C20 C21 1.37(3) . ?
C21 C22 1.31(3) . ?
C22 C23 1.45(3) . ?
C24 C25 1.32(2) . ?
C24 C29 1.387(18) . ?
C25 C26 1.40(2) . ?
C26 C27 1.40(2) . ?
C27 C28 1.35(3) . ?
C28 C29 1.39(2) . ?
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
Au1 P1 C12 C13 -56.4(13) . . . . ?
Au1 P1 C12 C17 117.4(11) . . . . ?
Au1 P1 C18 C19 -20.7(13) . . . . ?
Au1 P1 C18 C23 162.9(11) . . . . ?
Au1 P1 C24 C25 142.3(17) . . . . ?
Au1 P1 C24 C29 -40.2(14) . . . . ?
P1 C12 C13 C14 178.5(13) . . . . ?
P1 C12 C17 C16 -176.3(11) . . . . ?
P1 C18 C19 C20 -177.1(13) . . . . ?
P1 C18 C23 C22 176.5(14) . . . . ?
P1 C24 C25 C26 175.0(18) . . . . ?
P1 C24 C29 C28 -179.1(14) . . . . ?
O1 C6 C7 C8 179.8(15) . . . . ?
O1 C9 C10 O2 -60(2) . . . . ?
C2 C3 C4 C5 -176.8(16) . . . . ?
C2 C3 C8 C7 176.3(15) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C3 C8 C7 -5(2) . . . . ?
C4 C5 C6 O1 179.5(15) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C6 O1 C9 C10 178.4(16) . . . . ?
C6 C7 C8 C3 3(3) . . . . ?
C8 C3 C4 C5 5(2) . . . . ?
C9 O1 C6 C5 -163.1(16) . . . . ?
C9 O1 C6 C7 17(2) . . . . ?
C11 O2 C10 C9 168(2) . . . . ?
C12 P1 C18 C19 100.4(12) . . . . ?
C12 P1 C18 C23 -76.0(13) . . . . ?
C12 P1 C24 C25 20.5(19) . . . . ?
C12 P1 C24 C29 -162.0(12) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C13 C12 C17 C16 -3(2) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C12 0(2) . . . . ?
C17 C12 C13 C14 5(2) . . . . ?
C18 P1 C12 C13 179.4(12) . . . . ?
C18 P1 C12 C17 -6.8(13) . . . . ?
C18 P1 C24 C25 -89.6(18) . . . . ?
C18 P1 C24 C29 87.9(14) . . . . ?
C18 C19 C20 C21 3(3) . . . . ?
C19 C18 C23 C22 0(2) . . . . ?
C19 C20 C21 C22 -4(4) . . . . ?
C20 C21 C22 C23 4(4) . . . . ?
C21 C22 C23 C18 -1(3) . . . . ?
C23 C18 C19 C20 -1(2) . . . . ?
C24 P1 C12 C13 68.6(14) . . . . ?
C24 P1 C12 C17 -117.7(12) . . . . ?
C24 P1 C18 C19 -148.8(11) . . . . ?
C24 P1 C18 C23 34.8(14) . . . . ?
C24 C25 C26 C27 3(4) . . . . ?
C25 C24 C29 C28 -2(3) . . . . ?
C25 C26 C27 C28 0(4) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C27 C28 C29 C24 5(3) . . . . ?
C29 C24 C25 C26 -2(3) . . . . ?
