Stability of metal-metal interactions in dinuclear Pt-Au complexes as a function of bridging Pt-arene ring electronics.
Farmer-Mason, Katelynn M; Bacon, Jeffrey W.; Cueny, Eric S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16241–16253; doi:10.1039/d5dt02048d

data_7719597
_publ_section_title
;
 Stability of metal-metal interactions in dinuclear Pt-Au complexes as a
 function of bridging Pt-arene ring electronics.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16241
_journal_page_last               16253
_journal_paper_doi               10.1039/d5dt02048d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C56 H40 Au F3 N P2 Pt, C F3 O3 S, H2 O'
_chemical_formula_sum            'C57 H42 Au F6 N O4 P2 Pt S'
_chemical_formula_weight         1404.97
_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   mixed
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                68.5260(10)
_cell_angle_beta                 89.4570(10)
_cell_angle_gamma                79.8590(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1086(4)
_cell_length_b                   14.1393(4)
_cell_length_c                   14.9467(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.031
_cell_measurement_theta_min      3.183
_cell_volume                     2533.16(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'HELIOS Cu'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97582
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.063
_diffrn_reflns_theta_min         3.183
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.045
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1031 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.6948.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+5.1811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9035
_reflns_number_total             9428
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {96a7afbd-d4f2-4dcc-aa34-de3332921718}
_cod_data_source_file            d5dt02048d3.cif
_cod_data_source_block           kmf2122_b
_cod_depositor_comments
'Adding full bibliography for 7719592--7719599.cif.'
_cod_database_code               7719597
_shelx_estimated_absorpt_t_max   0.664
_shelx_estimated_absorpt_t_min   0.220
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1W-H1WB = O1W-H1WA
 0.957 with sigma of 0.02
 H1WB-H1WA
 1.58 with sigma of 0.04
 O1W-H1WA \\sim O1W-H1WB
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C52(H52), C7(H7), C4(H4), C24(H24), C50(H50), C35(H35), C3(H3),
 C28(H28), C53(H53), C9(H9), C56(H56), C40(H40), C26(H26), C37(H37), C38(H38),
 C46(H46), C19(H19), C25(H25), C10(H10), C36(H36), C23(H23), C17(H17), C44(H44),
  C13(H13), C54(H54), C18(H18), C49(H49), C41(H41), C14(H14), C55(H55),
 C29(H29), C42(H42), C32(H32), C22(H22), C48(H48), C43(H43), C47(H47), C30(H30),
  C31(H31)
;
_shelx_res_checksum              16100
_shelx_hkl_checksum              36521
_olex2_submission_special_instructions 'No special instructions were received'