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_7719725
_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                 100.419(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4678(16)
_cell_length_b                   14.5368(18)
_cell_length_c                   15.349(2)
_cell_measurement_reflns_used    9485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.63
_cell_volume                     2955.5(6)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Chi Photon II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.627
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.038
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7040.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00015(3)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0054P)^2^+5.4908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6751
_reflns_number_total             7350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02181b4.cif
_cod_data_source_block           q2_21ccv4_0m
_cod_depositor_comments
'Adding full bibliography for 7719723--7719726.cif.'
_cod_original_cell_volume        2955.4(6)
_cod_database_code               7719725
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.650
_shelx_estimated_absorpt_t_min   0.278
_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. Uiso/Uaniso restraints and constraints
Uanis(C2B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.01
Uanis(C1C) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27B) = Uanis(C27A)
Uanis(C1C) = Uanis(C1A)
Uanis(C4A) = Uanis(C4C)
Uanis(C3A) = Uanis(C3C)
Uanis(C1C) = Uanis(C1B)
Uanis(C2C) = Uanis(C2A)
3. Others
 1*[Sof(C4A)+Sof(H45A)+Sof(H45B)+Sof(H45C)+Sof(C1A)+Sof(H00L)+Sof(C2A)+
 Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C3A)+Sof(H00C)+Sof(H00D)]+1*[Sof(C1B)+Sof(H1B)+
 Sof(C2B)+Sof(H2BA)+Sof(H2BB)+Sof(H2BC)+Sof(C3B)+Sof(H3BA)+Sof(H3BB)+Sof(C4B)+
 Sof(H4BA)+Sof(H4BB)+Sof(H4BC)]+1*[Sof(C3C)+Sof(H12A)+Sof(H12B)+Sof(C1C)+
 Sof(H13)+Sof(C4C)+Sof(H11A)+Sof(H11B)+Sof(H11C)+Sof(C2C)+Sof(H8AA)+Sof(H8AB)+
 Sof(H8AC)]=1 with esd of 0.0001
 Sof(C4A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C1A)=Sof(H00L)=Sof(C2A)=Sof(H8A)=
 Sof(H8B)=Sof(H8C)=Sof(C3A)=Sof(H00C)=Sof(H00D)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=FVAR(2)
 Sof(C3C)=Sof(H12A)=Sof(H12B)=Sof(C1C)=Sof(H13)=Sof(C4C)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C2C)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(3)
 Sof(C27A)=Sof(H3A)=Sof(C25A)=Sof(H00W)=Sof(C26A)=Sof(H00Z)=Sof(C28A)=
 Sof(H44A)=Sof(C29A)=Sof(H0)=1-FVAR(4)
 Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=
 Sof(H28B)=Sof(C29B)=Sof(H29B)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C1B(H1B), C1A(H00L), C1C(H13)
4.b Secondary CH2 refined with riding coordinates:
 C3B(H3BA,H3BB), C3C(H12A,H12B), C3A(H00C,H00D)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13A), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B), C27A(H3A),
 C25A(H00W), C26A(H00Z), C28A(H44A), C29A(H0)
4.d Idealised Me refined as rotating group:
 C2B(H2BA,H2BB,H2BC), C4B(H4BA,H4BB,H4BC), C4A(H45A,H45B,H45C), C4C(H11A,H11B,
 H11C), C2A(H8A,H8B,H8C), C2C(H8AA,H8AB,H8AC)
;
_shelx_res_checksum              82299
_olex2_submission_special_instructions 'No special instructions were received'