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_7062758
_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            'C25 H40 Cl6 Ir2 N2 O9 Ru2'
_chemical_formula_weight         1311.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 104.418(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1802(11)
_cell_length_b                   17.3645(13)
_cell_length_c                   15.3305(12)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9185
_cell_measurement_theta_min      2.7165
_cell_volume                     3913.8(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.689
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.991
_exptl_absorpt_correction_T_max  0.3361
_exptl_absorpt_correction_T_min  0.1797
_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) = 0.1281 (selected reflections only, before parameter refinement)
 R(int) = 0.0567 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_description       needle
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.192
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0136P)^2^+20.1840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7354
_reflns_number_total             7692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03478j3.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7062755--7062758.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062758
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.502
_shelx_res_checksum              95889