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_7719599
_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         'C55 H41 Au N P2 Pt, F6 P'
_chemical_formula_sum            'C55 H41 Au F6 N P3 Pt'
_chemical_formula_weight         1314.85
_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
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                68.185(2)
_cell_angle_beta                 73.142(2)
_cell_angle_gamma                73.330(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2038(6)
_cell_length_b                   15.1044(7)
_cell_length_c                   15.2786(7)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.194
_cell_measurement_theta_min      3.184
_cell_volume                     2651.8(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            154341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.217
_diffrn_reflns_theta_min         3.184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.319
_exptl_absorpt_correction_T_max  0.6719
_exptl_absorpt_correction_T_min  0.1336
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1600 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.1988.
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    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0521P)^2^+18.9718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9778
_reflns_number_total             10041
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {405a01ff-e656-4625-847e-3ea979043996}
_cod_data_source_file            d5dt02048d3.cif
_cod_data_source_block           kmf2047_c_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7719592--7719599.cif.'
_cod_database_code               7719599
_shelx_estimated_absorpt_t_max   0.353
_shelx_estimated_absorpt_t_min   0.125
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1A_1-F2A = P1A_1-F1A = P1A_1-F4A = P1A_1-F3A = P1A_1-F6A = P1A_1-F5A
 1.59 with sigma of 0.02
 C8B-C11
 1.38 with sigma of 0.02
 C8B-C7B
 1.38 with sigma of 0.02
 C7B-C14
 1.38 with sigma of 0.02
 C12-C8B
 2.44 with sigma of 0.04
 C11-C7B
 2.44 with sigma of 0.04
 C8B-C14
 2.44 with sigma of 0.04
 C7B-C19
 2.44 with sigma of 0.04
 C7B-C14 \\sim C8B-C7B
 with sigma of 0.02
 C8B-C7B \\sim C8B-C11
 with sigma of 0.02
 F2A-F1A \\sim F2A-F4A \\sim F2A-F3A \\sim F2A-F6A \\sim F1A-F3A \\sim F1A-F6A
\\sim F1A-F5A \\sim F4A-F3A
 \\sim F4A-F6A \\sim F4A-F5A \\sim F3A-F6A \\sim F3A-F5A \\sim F6A-F5A
 with sigma of 0.04
 P1A_1-F2A \\sim P1A_1-F1A \\sim P1A_1-F4A \\sim P1A_1-F3A \\sim P1A_1-F6A
\\sim P1A_1-F5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8B) = Uanis(C11)
Uanis(C7B) = Uanis(C14)
4. Others
 Sof(H9)=Sof(H4)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(H11)=Sof(H14)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C1(H1), C55(H55), C9(H9), C45(H45), C16(H16), C17(H17), C15(H15),
 C35(H35), C49(H49), C2(H2), C28(H28), C33(H33), C34(H34), C10(H10), C29(H29),
 C4(H4), C11(H11), C51(H51), C14(H14), C30(H30), C54(H54), C46(H46), C48(H48),
 C39(H39), C27(H27), C3(H3), C37(H37), C47(H47), C43(H43), C52(H52), C25(H25),
 C53(H53), C21(H21), C36(H36), C42(H42), C24(H24), C40(H40), C23(H23), C41(H41),
  C7A(H7A), C8A(H8A), C22(H22), C7B(H7B), C8B(H8B)
;
_shelx_res_checksum              45499
_shelx_hkl_checksum              41714
_shelx_fab_checksum              79190
_olex2_submission_special_instructions 'No special instructions were received'