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_7715029
_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            'C84.5 H61 Au4 Cl O12 P4 Ru4'
_chemical_formula_weight         2619.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 95.833(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.253(2)
_cell_length_b                   14.1328(12)
_cell_length_c                   50.610(4)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.425
_cell_measurement_theta_min      2.556
_cell_volume                     17257(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            103921
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.670
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.615
_exptl_absorpt_correction_T_max  0.1660
_exptl_absorpt_correction_T_min  0.0811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1593 (selected reflections only, before parameter refinement)
 R(int) = 0.0794 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       plate
_exptl_crystal_F_000             9864
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.530
_refine_diff_density_min         -5.878
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15231
_refine_ls_number_restraints     708
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0342P)^2^+1306.0150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13581
_reflns_number_total             15231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04282k3.cif
_cod_data_source_block           5CH2Cl2
_cod_depositor_comments
'Adding full bibliography for 7715028--7715032.cif.'
_cod_original_cell_volume        17258(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C84.50 H61 Au4 Cl O12 P4 Ru4'
_cod_database_code               7715029
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.581
_shelx_res_checksum              50553
_shelx_fab_checksum              12821