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_7719594
_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         'C37 H26 N P Pt, 0.495(C H2 Cl2)'
_chemical_formula_sum            'C37.5 H27 Cl N P Pt'
_chemical_formula_weight         752.68
_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     direct
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1968(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3036(2)
_cell_length_b                   17.0471(4)
_cell_length_c                   17.9456(4)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.108
_cell_measurement_theta_min      3.576
_cell_volume                     2845.54(11)
_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 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios Cu'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53614
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         3.576
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.827
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0946 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.6249.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       prism
_exptl_crystal_F_000             1475
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0153P)^2^+8.0454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5448
_reflns_number_total             5491
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {594a97a6-f963-4a2e-9859-e88230dafbfa}
_cod_data_source_file            d5dt02048d3.cif
_cod_data_source_block           kmf2158_0m
_cod_depositor_comments
'Adding full bibliography for 7719592--7719599.cif.'
_cod_original_formula_sum        'C37.50 H27 Cl N P Pt'
_cod_database_code               7719594
_shelx_estimated_absorpt_t_max   0.411
_shelx_estimated_absorpt_t_min   0.178
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl2S)=Sof(Cl1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
3.a Free rotating group:
 Cl2S(Cl1S,C1S)
3.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C27(H27), C37(H37), C15(H15), C29(H29), C28(H28), C17(H17),
 C16(H16), C36(H36), C31(H31), C1(H1), C8(H8), C30(H30), C6(H6), C12(H12),
 C7(H7), C35(H35), C33(H33), C2(H2), C34(H34), C11(H11), C25(H25), C22(H22),
 C23(H23), C24(H24), C21(H21)
;
_shelx_res_checksum              99008
_shelx_hkl_checksum              23292
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;