Heterometallic Ru–Ir carbonyl clusters as catalyst precursors for hydrogenation and hydrogen transfer reactions
Forti, Francesca; Cesari, Cristiana; Bortoluzzi, Marco; Femoni, Cristina; Iapalucci, Maria Carmela; Zacchini, Stefano; New Journal of Chemistry 47 (2023) 19289–19303; doi:10.1039/D3NJ03478J

data_7062756
_publ_section_title
;
 Heterometallic Ru--Ir carbonyl clusters as catalyst precursors for
 hydrogenation and hydrogen transfer reactions
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19289
_journal_page_last               19303
_journal_paper_doi               10.1039/D3NJ03478J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C12 H3 Ir O12 Ru3'
_chemical_formula_weight         834.55
_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   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-01 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                82.711(2)
_cell_angle_beta                 80.357(2)
_cell_angle_gamma                68.689(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2134(5)
_cell_length_b                   9.0794(6)
_cell_length_c                   13.5190(8)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.531
_cell_measurement_theta_min      2.414
_cell_volume                     923.55(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.414
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.648
_exptl_absorpt_correction_T_max  0.1740
_exptl_absorpt_correction_T_min  0.0764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1543 (selected reflections only, before parameter refinement)
 R(int) = 0.0685 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.001
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
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_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.226
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+3.4997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3188
_reflns_number_total             3267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03478j3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7062755--7062758.cif.'
_cod_database_code               7062756
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.445
_shelx_res_checksum              69169