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_7719593
_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 H40 Au F N P2 Pt, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C57 H42 Au Cl2 F4 N O3 P2 Pt S'
_chemical_formula_weight         1421.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.984(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2188(13)
_cell_length_b                   9.5432(9)
_cell_length_c                   37.948(3)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.240
_cell_measurement_theta_min      3.120
_cell_volume                     5129.8(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.991
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            76488
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.279
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.768
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0982 after correction.
The Ratio of minimum to maximum transmission is 0.1906.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.101
_refine_diff_density_max         3.033
_refine_diff_density_min         -3.598
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     701
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0495
_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^)+126.6999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10006
_reflns_number_total             10046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02048d3.cif
_cod_data_source_block           kmf4013
_cod_depositor_comments
'Adding full bibliography for 7719592--7719599.cif.'
_cod_database_code               7719593
_shelx_estimated_absorpt_t_max   0.359
_shelx_estimated_absorpt_t_min   0.144
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1B-C17
 1.35 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C13B) = Uanis(C3)
Uanis(C12B) = Uanis(C8)
5. Others
 Sof(H1)=Sof(H14)=Sof(H10)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(F1B)=1-
 FVAR(1)
 Sof(F1A)=Sof(C12A)=Sof(H12A)=Sof(H8)=Sof(C13A)=Sof(H13A)=Sof(H3)=Sof(H17)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C46(H46), C47(H47), C28(H28), C38(H38), C21(H21), C33(H33),
 C40(H40), C12A(H12A), C22(H22), C36(H36), C8(H8), C2(H2), C1(H1), C44(H44),
 C14(H14), C37(H37), C29(H29), C43(H43), C9(H9), C16(H16), C13A(H13A), C55(H55),
  C23(H23), C60(H60), C61(H61), C30(H30), C66(H66), C10(H10), C67(H67),
 C13(H13), C3(H3), C24(H24), C34(H34), C35(H35), C68(H68), C31(H31), C27(H27),
 C41(H41), C18(H18), C17(H17), C42(H42), C12B(H12B), C13B(H13B)
;
_shelx_res_checksum              46060
_shelx_hkl_checksum              63709
_olex2_submission_special_instructions 'No special instructions were received'