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_7719596
_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 H25 F3 N P Pt, C H2 Cl2'
_chemical_formula_sum            'C39 H27 Cl2 F3 N P Pt'
_chemical_formula_weight         863.57
_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_creation_date             2024-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                81.0940(10)
_cell_angle_beta                 89.2050(10)
_cell_angle_gamma                69.8010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2829(5)
_cell_length_b                   13.3536(7)
_cell_length_c                   13.8469(7)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.084
_cell_measurement_theta_min      3.233
_cell_volume                     1590.03(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 0.994
_diffrn_measured_fraction_theta_max 0.988
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            85436
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.096
_diffrn_reflns_theta_min         3.233
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.685
_exptl_absorpt_correction_T_max  0.0680
_exptl_absorpt_correction_T_min  0.0023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1348 before and 0.0988 after correction.
The Ratio of minimum to maximum transmission is 0.0338.
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    1.804
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0221P)^2^+3.7962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6202
_reflns_number_total             6202
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {49cc98df-2db3-4b9d-843b-705a435719d1}
_cod_data_source_file            d5dt02048d3.cif
_cod_data_source_block           kmf2069_2_a
_cod_depositor_comments
'Adding full bibliography for 7719592--7719599.cif.'
_cod_database_code               7719596
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.339
_shelx_estimated_absorpt_t_min   0.188
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C31(H31), C14(H14), C32(H32), C13(H13), C38(H38), C10(H10),
 C30(H30), C22(H22), C7(H7), C34(H34), C9(H9), C25(H25), C29(H29), C26(H26),
 C24(H24), C19(H19), C3(H3), C18(H18), C37(H37), C17(H17), C4(H4), C23(H23),
 C36(H36), C35(H35)
;
_shelx_res_checksum              1182
_shelx_hkl_checksum              35761
_olex2_submission_special_instructions 'No special instructions were received'