A highly active sulfur based pincer ruthenium catalyst for CO2 hydrogenation
Mondragón-Díaz, Alexander; Kelley, Steven P.; Hazari, Nilay; Bernskoetter, Wesley H.; Chemical Communications 61 (2025) 6957–6960; doi:10.1039/D5CC01194A

data_7134805
_publ_section_title
;
 A highly active sulfur based pincer ruthenium catalyst for CO2
 hydrogenation
;
_journal_issue                   38
_journal_name_full               'Chemical Communications'
_journal_page_first              6957
_journal_page_last               6960
_journal_paper_doi               10.1039/D5CC01194A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C39 H46 P2 Ru S2, 2.85(C5 H12)'
_chemical_formula_sum            'C53.25 H80.2 P2 Ru S2'
_chemical_formula_weight         947.50
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-27 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0994(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0461(3)
_cell_length_b                   25.5274(8)
_cell_length_c                   17.2498(6)
_cell_measurement_reflns_used    9366
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.37
_cell_volume                     4389.8(2)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            179686
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.522
_diffrn_reflns_theta_min         2.193
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2023
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         14608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0234P)^2^+11.1881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11708
_reflns_number_total             14608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01194a2.cif
_cod_data_source_block           1H2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C53.25 H80.20 P2 Ru S2'
_cod_database_code               7134805
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              33836
_shelx_hkl_checksum              85096
_shelx_fab_checksum              38279