Peraurated ruthenium hydride carbonyl clusters: aurophilicity, isolobal analogy, structural isomerism, and fluxionality.
Cesari, Cristiana; Bortoluzzi, Marco; Femoni, Cristina; Forti, Francesca; Iapalucci, Maria Carmela; Zacchini, Stefano; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3865–3879; doi:10.1039/d3dt04282k

data_7715032
_publ_section_title
;
 Peraurated ruthenium hydride carbonyl clusters: aurophilicity, isolobal
 analogy, structural isomerism, and fluxionality.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3865
_journal_page_last               3879
_journal_paper_doi               10.1039/d3dt04282k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C84 H60 Au4 O12 P4 Ru4'
_chemical_formula_weight         2577.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.504(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.680(12)
_cell_length_b                   15.264(9)
_cell_length_c                   28.654(17)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.216
_cell_measurement_theta_min      2.192
_cell_volume                     9473(10)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51811
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.512
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.908
_exptl_absorpt_correction_T_max  0.1363
_exptl_absorpt_correction_T_min  0.0390
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1693 (selected reflections only, before parameter refinement)
 R(int) = 0.1010 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       prism
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.251
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         16593
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0851P)^2^+150.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13261
_reflns_number_total             16593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04282k3.cif
_cod_data_source_block           5solv
_cod_depositor_comments
'Adding full bibliography for 7715028--7715032.cif.'
_cod_original_cell_volume        9473(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715032
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.545
_shelx_res_checksum              73173
_shelx_fab_checksum              51252