Synthesis and catalytic activity of heterobimetallic Au/M (M = Rh<sup>III</sup>, Ir<sup>III</sup>) complexes with ditopic mono- and triphosphane ligands.
Predarska, Ivana; Körber, Wieland; Lönnecke, Peter; Gelman, Dmitri; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16159–16169; doi:10.1039/d4dt01247j

data_7716468
_publ_section_title
;
 Synthesis and catalytic activity of heterobimetallic Au/M (M =
 Rh<sup>III</sup>, Ir<sup>III</sup>) complexes with ditopic mono- and
 triphosphane ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16159
_journal_page_last               16169
_journal_paper_doi               10.1039/d4dt01247j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H36 Cl Ir N P S'
_chemical_formula_sum            'C27 H36 Cl Ir N P S'
_chemical_formula_weight         665.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-31 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3145(3)
_cell_length_b                   13.9626(2)
_cell_length_c                   7.94840(10)
_cell_measurement_reflns_used    19882
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.5070
_cell_measurement_theta_min      1.7020
_cell_volume                     2587.45(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.6.8
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2018-2
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            37668
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         32.450
_diffrn_reflns_theta_min         1.700
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.422
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.768
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 2748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+3.2772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.878
_reflns_Friedel_fraction_max     0.790
_reflns_number_gt                7482
_reflns_number_total             8190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01247j2.cif
_cod_data_source_block           comp2_x3312fin
_cod_depositor_comments
'Adding full bibliography for 7716464--7716472.cif.'
_cod_database_code               7716468
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              66069
_shelx_hkl_checksum              24646