Stability of metal-metal interactions in transmetallation intermediates based on electronics of bridging arene ligands determined through pyridine titrations.
Marghalani, Rana; Cueny, Eric S.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18839–18844; doi:10.1039/d4dt01828a

data_7716751
_publ_section_title
;
 Stability of metal-metal interactions in transmetallation intermediates
 based on electronics of bridging arene ligands determined through
 pyridine titrations.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18839
_journal_page_last               18844
_journal_paper_doi               10.1039/d4dt01828a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C53 H39 Au F2 N P2 Pt, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C55 H41 Au Cl2 F5 N O3 P2 Pt S'
_chemical_formula_weight         1415.84
_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
;
2024-06-20 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                76.964(2)
_cell_angle_beta                 75.349(2)
_cell_angle_gamma                86.149(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8472(11)
_cell_length_b                   13.4093(12)
_cell_length_c                   16.6730(15)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      66.621
_cell_measurement_theta_min      3.384
_cell_volume                     2496.4(4)
_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 0.990
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69643
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.619
_diffrn_reflns_theta_max         66.619
_diffrn_reflns_theta_min         2.806
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    13.143
_exptl_absorpt_correction_T_max  0.4247
_exptl_absorpt_correction_T_min  0.1822
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1333 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.4290.
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    1.884
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+10.3056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8706
_reflns_number_total             8723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01828a4.cif
_cod_data_source_block           rm2134_a
_cod_depositor_comments          'Adding full bibliography for 7716751.cif.'
_cod_database_code               7716751
_shelx_estimated_absorpt_t_max   0.288
_shelx_estimated_absorpt_t_min   0.175
_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:
 C16(H16), C50(H50), C35(H35), C2(H2), C43(H43), C38(H38), C25(H25), C47(H47),
 C23(H23), C33(H33), C27(H27), C9(H9), C37(H37), C41(H41), C34(H34), C40(H40),
 C19(H19), C49(H49), C52(H52), C28(H28), C22(H22), C45(H45), C21(H21), C31(H31),
  C44(H44), C46(H46), C8(H8), C29(H29), C39(H39), C4(H4), C13(H13), C32(H32),
 C14(H14), C20(H20), C53(H53), C5(H5), C10(H10), C26(H26), C51(H51)
;
_shelx_res_checksum              7739
_shelx_hkl_checksum              6860
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;