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_7719595
_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         'C38 H28 N O P Pt, C H2 Cl2'
_chemical_formula_sum            'C39 H30 Cl2 N O P Pt'
_chemical_formula_weight         825.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7539(9)
_cell_length_b                   15.0548(15)
_cell_length_c                   24.397(3)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.153
_cell_measurement_theta_min      5.365
_cell_volume                     3215.2(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68595
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.386
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.421
_exptl_absorpt_correction_T_max  0.4529
_exptl_absorpt_correction_T_min  0.2494
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.1112 after correction.
The Ratio of minimum to maximum transmission is 0.5507.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.252(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0206P)^2^+6.9375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                6208
_reflns_number_total             6240
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {b8d9c9d9-1761-4a4e-8637-8b55e46a7a34}
_cod_data_source_file            d5dt02048d3.cif
_cod_data_source_block           kmf1117_0m_a
_cod_depositor_comments
'Adding full bibliography for 7719592--7719599.cif.'
_cod_original_cell_volume        3215.3(6)
_cod_database_code               7719595
_shelx_estimated_absorpt_t_max   0.373
_shelx_estimated_absorpt_t_min   0.269
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.748(12)
 0.252(12)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C30(H30), C32(H32), C10(H10), C31(H31), C22(H22), C34(H34), C23(H23),
 C9(H9), C38(H38), C26(H26), C19(H19), C35(H35), C18(H18), C29(H29), C36(H36),
 C4(H4), C28(H28), C24(H24), C17(H17), C3(H3), C37(H37), C14(H14), C25(H25),
 C13(H13)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              29171
_shelx_hkl_checksum              84733
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;