Ligand flexibility as a concept to unlock catalytic activity: acyclic carbenes for base-free transfer ruthenium hydrogenation catalysis.
Righetti, Gianluca; Koidan, Georgyi; Filimonchuk, Sergiy L.; Shishkina, Svitlana; Kostyuk, Aleksandr; Albrecht, Martin; Chemical science 17 (2026) 4325–4331; doi:10.1039/d5sc08206d

data_1576686
_publ_section_title
;
 Ligand flexibility as a concept to unlock catalytic activity: acyclic
 carbenes for base-free transfer ruthenium hydrogenation catalysis.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4325
_journal_page_last               4331
_journal_paper_doi               10.1039/d5sc08206d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C14 H22 Cl2 N2 Ru, C H2 Cl2'
_chemical_formula_sum            'C15 H24 Cl4 N2 Ru'
_chemical_formula_weight         475.23
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                69.3130(10)
_cell_angle_beta                 75.8530(10)
_cell_angle_gamma                76.1410(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8497(2)
_cell_length_b                   10.67790(10)
_cell_length_c                   11.6417(2)
_cell_measurement_reflns_used    46521
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.437
_cell_measurement_theta_min      2.317
_cell_volume                     983.62(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.899
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  1.261
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.43.144a'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+1.2764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5369
_reflns_number_total             5729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08206d2.cif
_cod_data_source_block           Ru-5
_cod_depositor_comments
'Adding full bibliography for 1576683--1576688.cif.'
_cod_database_code               1576686
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C15(H15A,H15B)
2.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_shelx_res_checksum              82227
_olex2_submission_special_instructions 'No special instructions were received'