Ligand and counter-ion effects on the photoluminescence of dinuclear bis(diphenylphosphino)amine gold(I) complexes.
van Staden, Christo; Kroon, Robin E.; Matthews, Cameron; Moskaleva, Lyudmila V.; Otukile, Kgalaletso P.; Kama, Dumisani V.; Schutte-Smith, Marietjie; Visser, Hendrik G.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16393–16409; doi:10.1039/d5dt02181b

data_7719726
_publ_section_title
;
 Ligand and counter-ion effects on the photoluminescence of dinuclear
 bis(diphenylphosphino)amine gold(I) complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16393
_journal_page_last               16409
_journal_paper_doi               10.1039/d5dt02181b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C56 H58 Au2 N2 P4, 2(F6 Sb)'
_chemical_formula_sum            'C56 H58 Au2 F12 N2 P4 Sb2'
_chemical_formula_weight         1748.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.550(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.517(3)
_cell_length_b                   15.366(3)
_cell_length_c                   16.743(4)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.67
_cell_volume                     2930.1(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.651
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.7417.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.067
_refine_diff_density_min         -2.431
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     3790
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0204P)^2^+26.9568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6400
_reflns_number_total             7307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02181b4.cif
_cod_data_source_block           q2_21ccv1_0m
_cod_depositor_comments
'Adding full bibliography for 7719723--7719726.cif.'
_cod_original_cell_volume        2930.1(11)
_cod_database_code               7719726
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.391
_shelx_estimated_absorpt_t_min   0.181
_diffrn_oxdiff_ac3_digest_hkl    41320cc5b1ffa856e84578a2ec18f074cbf95a
_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
 P1A-N1A \\sim P2A-N1A \\sim P1B-N1B \\sim P2B-N1B
 with sigma of 0.02
 P1A-C1_1 \\sim P1A-C1_3 \\sim P1B-C1_2 \\sim P1B-C1_4 \\sim P2A-C1_5 \\sim
P2A-C1_7 \\sim P2B-C1_6 ~
 P2B-C1_8
 with sigma of 0.02
 Au1-P2A \\sim Au1-P2B
 with sigma of 0.02
 C1_9-C2_9 \\sim C2_9-C3_9 \\sim C3_9-C4_9
 C1_10-C2_10 \\sim C2_10-C3_10 \\sim C3_10-C4_10
 with sigma of 0.02
 C1_9-C3_9 \\sim C2_9-C4_9
 C1_10-C3_10 \\sim C2_10-C4_10
 with sigma of 0.04
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1
\\sim C6_1-C1_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2
\\sim C6_2-C1_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-C4_3 \\sim C4_3-C5_3 \\sim C5_3-C6_3
\\sim C6_3-C1_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-C4_4 \\sim C4_4-C5_4 \\sim C5_4-C6_4
\\sim C6_4-C1_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C4_5 \\sim C4_5-C5_5 \\sim C5_5-C6_5
\\sim C6_5-C1_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-C4_6 \\sim C4_6-C5_6 \\sim C5_6-C6_6
\\sim C6_6-C1_6
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-C4_7 \\sim C4_7-C5_7 \\sim C5_7-C6_7
\\sim C6_7-C1_7
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-C4_8 \\sim C4_8-C5_8 \\sim C5_8-C6_8
\\sim C6_8-C1_8
 with sigma of 0.02
 C1_1-C5_1 \\sim C1_1-C3_1 \\sim C5_1-C3_1 \\sim C4_1-C2_1 \\sim C4_1-C6_1
\\sim C6_1-C2_1
 C1_2-C5_2 \\sim C1_2-C3_2 \\sim C5_2-C3_2 \\sim C4_2-C2_2 \\sim C4_2-C6_2
\\sim C6_2-C2_2
 C1_3-C5_3 \\sim C1_3-C3_3 \\sim C5_3-C3_3 \\sim C4_3-C2_3 \\sim C4_3-C6_3
\\sim C6_3-C2_3
 C1_4-C5_4 \\sim C1_4-C3_4 \\sim C5_4-C3_4 \\sim C4_4-C2_4 \\sim C4_4-C6_4
\\sim C6_4-C2_4
 C1_5-C5_5 \\sim C1_5-C3_5 \\sim C5_5-C3_5 \\sim C4_5-C2_5 \\sim C4_5-C6_5
\\sim C6_5-C2_5
 C1_6-C5_6 \\sim C1_6-C3_6 \\sim C5_6-C3_6 \\sim C4_6-C2_6 \\sim C4_6-C6_6
\\sim C6_6-C2_6
 C1_7-C5_7 \\sim C1_7-C3_7 \\sim C5_7-C3_7 \\sim C4_7-C2_7 \\sim C4_7-C6_7
\\sim C6_7-C2_7
 C1_8-C5_8 \\sim C1_8-C3_8 \\sim C5_8-C3_8 \\sim C4_8-C2_8 \\sim C4_8-C6_8
\\sim C6_8-C2_8
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Au1 \\sim P1A \\sim P2A \\sim N1A \\sim P1B \\sim P2B \\sim N1B \\sim C1_1
\\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C1_2 \\sim C2_2
\\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C1_3 \\sim C2_3 \\sim C3_3
\\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C1_4 \\sim C2_4 \\sim C3_4 \\sim C4_4
\\sim C5_4 \\sim C6_4 \\sim C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim C5_5
\\sim C6_5 \\sim C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim C6_6
\\sim C1_7 \\sim C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C6_7 \\sim C1_8
\\sim C2_8 \\sim C3_8 \\sim C4_8 \\sim C5_8 \\sim C6_8 \\sim C1_9 \\sim C2_9
\\sim C3_9 \\sim C4_9 \\sim C1_10 \\sim C2_10 \\sim C3_10 \\sim C4_10: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C1_9 \\sim C2_9 \\sim C3_9 \\sim C4_9 \\sim C1_10 \\sim C2_10 \\sim C3_10 \\sim
C4_10: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C1_3 \\sim C2_3 \\sim
C3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C1_4 \\sim C2_4 \\sim C3_4 \\sim
C4_4 \\sim C5_4 \\sim C6_4 \\sim C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim
C5_5 \\sim C6_5 \\sim C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim
C6_6 \\sim C1_7 \\sim C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C6_7 \\sim
C1_8 \\sim C2_8 \\sim C3_8 \\sim C4_8 \\sim C5_8 \\sim C6_8: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
5. Rigid body (RIGU) restrains
 Au1, P1A, P2A, N1A, P1B, P2B, N1B, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C1_2,
 C2_2, C3_2, C4_2, C5_2, C6_2, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C1_4, C2_4,
 C3_4, C4_4, C5_4, C6_4, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C1_6, C2_6, C3_6,
 C4_6, C5_6, C6_6, C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C1_8, C2_8, C3_8, C4_8,
 C5_8, C6_8, C1_9, C2_9, C3_9, C4_9, C1_10, C2_10, C3_10, C4_10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1_9, C2_9, C3_9, C4_9
 C1_10, C2_10, C3_10, C4_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C1_2, C2_2, C3_2, C4_2, C5_2, C6_2}
{C1_3, C2_3, C3_3, C4_3, C5_3, C6_3}
{C1_4, C2_4, C3_4, C4_4, C5_4, C6_4}
{C1_5, C2_5, C3_5, C4_5, C5_5, C6_5}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6}
{C1_7, C2_7, C3_7, C4_7, C5_7, C6_7}
{C1_8, C2_8, C3_8, C4_8, C5_8, C6_8}
as
{C1_1, C2_1, C3_1, C4_1, C5_1, C6_1} sigma for 1-2: 0.02 1-3: 0.04
{C1_10, C2_10, C3_10, C4_10}
as
{C1_9, C2_9, C3_9, C4_9} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(P1B)=Sof(P2B)=Sof(N1B)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(1)
 Sof(P1A)=Sof(P2A)=Sof(N1A)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4), C5(H5),
 C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4), C5(H5),
  C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4),
  C5(H5), C6(H6)
8.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              25655
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;