Unlocking reactivity: synthetic, structural and catalytic exploration of ruthenium(II) complexes featuring pdc and NHC ligands
Awe, Babatunde; Swart, Glendin; Erasmus, Elizabeth; Landman, Marilé; Malan, Frederick Pieter; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03988F

data_7064172
_publ_section_title
;
 Unlocking reactivity: synthetic, structural and catalytic exploration of
 ruthenium(II) complexes featuring pdc and NHC ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03988F
_journal_year                    2026
_chemical_formula_moiety         'C26 H24 N4 O4 Ru, C2 H4 Cl2'
_chemical_formula_sum            'C28 H28 Cl2 N4 O4 Ru'
_chemical_formula_weight         656.51
_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             2025-11-07
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.467(2)
_cell_angle_beta                 104.5560(10)
_cell_angle_gamma                107.864(2)
_cell_formula_units_Z            2
_cell_length_a                   8.35780(10)
_cell_length_b                   13.6138(3)
_cell_length_c                   14.4275(2)
_cell_measurement_reflns_used    24195
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      78.8490
_cell_measurement_theta_min      3.4910
_cell_volume                     1367.11(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     97.00 175.00   0.50    0.06    --  110.25  15.00   0.00  156
  2  \w     97.00 175.00   0.50    0.06    --  110.25  15.00-120.00  156
  3  \w     94.00 178.00   0.50    0.06    --  110.25  61.00  60.00  168
  4  \w     97.00 175.00   0.50    0.06    --  110.25  15.00  60.00  156
  5  \w     24.00 119.00   0.50    0.05    --   46.96  77.00 150.00  190
  6  \w     -5.00  29.00   0.50    0.05    --  -46.96  19.00   0.00   68
  7  \w     -5.00  29.00   0.50    0.05    --  -46.96  19.00 -90.00   68
  8  \w     -5.00  29.00   0.50    0.05    --  -46.96  19.00 150.00   68
  9  \w    -27.00  13.00   0.50    0.05    --   46.96 -19.00 150.00   80
 10  \w    -24.00  62.00   0.50    0.05    --   46.96 -57.00  30.00  172
 11  \w    -27.00  13.00   0.50    0.05    --   46.96 -19.00  90.00   80
 12  \w    -27.00  13.00   0.50    0.05    --   46.96 -19.00 -60.00   80
 13  \w     79.00 178.00   0.50    0.06    --  110.25 125.00 -60.00  198
 14  \w     88.00 178.00   0.50    0.06    --  110.25 106.00  68.00  180
 15  \w     38.00 133.00   0.50    0.06    --  110.25 -77.00 -30.00  190
 16  \w     38.00 133.00   0.50    0.06    --  110.25 -77.00-120.00  190
 17  \w     38.00  80.00   0.50    0.06    --  110.25 -61.00-180.00   84
 18  \w     38.00  80.00   0.50    0.06    --  110.25 -61.00 -60.00   84
 19  \w     38.00  80.00   0.50    0.06    --  110.25 -61.00  60.00   84
 20  \w     38.00 106.00   0.50    0.06    --  110.25 -94.00  60.00  136
 21  \w     38.00 111.00   0.50    0.06    --  110.25-125.00  30.00  146
 22  \w     38.00 111.00   0.50    0.06    --  110.25-125.00 -30.00  146
 23  \w     38.00 111.00   0.50    0.06    --  110.25-125.00 -60.00  146
 24  \w     38.00 111.00   0.50    0.06    --  110.25-125.00-120.00  146
 25  \w     38.00 111.00   0.50    0.06    --  110.25-125.00 -90.00  146
 26  \w     38.00 111.00   0.50    0.06    --  110.25-125.00-150.00  146
 27  \w     38.00 111.00   0.50    0.06    --  110.25-125.00-180.00  146
 28  \w     38.00 108.00   0.50    0.06    --  110.25-106.00 -31.00  140
 29  \w      3.00  84.00   0.50    0.05    --   46.96-106.00 -31.00  162
 30  \w     38.00 111.00   0.50    0.06    --  110.25-125.00  60.00  146
 31  \w     38.00 106.00   0.50    0.06    --  110.25 -94.00 120.00  136
 32  \w    -84.00   1.00   0.50    0.05    --  -46.96 106.00  68.00  170
 33  \w   -112.00 -29.00   0.50    0.06    -- -102.00 125.00  90.00  166
 34  \w   -112.00 -29.00   0.50    0.06    -- -102.00 125.00 120.00  166
 35  \w   -107.00 -29.00   0.50    0.06    -- -102.00 106.00  68.00  156
 36  \w   -124.00 -29.00   0.50    0.06    -- -102.00 142.00  -4.00  190
 37  \w   -125.00 -29.00   0.50    0.06    -- -102.00 143.00 -53.10  192
 38  \w   -123.00 -29.00   0.50    0.06    -- -102.00 141.00-100.23  188
 39  \w   -175.00 -84.00   0.50    0.06    -- -102.00-106.00 -31.00  182
 40  \w   -174.00 -88.00   0.50    0.06    -- -102.00 -54.00-101.90  172
 41  \w   -174.00 -87.00   0.50    0.06    -- -102.00 -55.00  72.20  174
 42  \w   -175.00 -85.00   0.50    0.06    -- -102.00 -61.00 141.97  180
 43  \w   -174.00 -88.00   0.50    0.06    -- -102.00 -54.00 176.00  172
 44  \w   -119.00 -74.00   0.50    0.05    --  -46.96-125.00 120.00   90
 45  \w   -174.00 -89.00   0.50    0.06    -- -102.00 -46.00  34.24  170
 46  \w   -174.00 -88.00   0.50    0.06    -- -102.00 -53.00  -3.97  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451997000
_diffrn_orient_matrix_UB_12      -0.0877865000
_diffrn_orient_matrix_UB_13      -0.1119547000
_diffrn_orient_matrix_UB_21      0.0348718000
_diffrn_orient_matrix_UB_22      0.0955712000
_diffrn_orient_matrix_UB_23      -0.0378470000
_diffrn_orient_matrix_UB_31      0.2020254000
_diffrn_orient_matrix_UB_32      0.0213810000
_diffrn_orient_matrix_UB_33      0.0304382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.975
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       blade
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00125(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0399P)^2^+1.7405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5571
_reflns_number_total             5752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           exp_193_auto
_cod_original_cell_volume        1367.11(4)
_cod_database_code               7064172
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'C20 H20 N4 O4 Ru Cl'
_diffrn_oxdiff_digest_frames
;
0115041ea59a0ef09c68171f110d803a2e000356c94
;
_diffrn_oxdiff_digest_hkl
;
01058e6df9f0497760dfca8edcd7aa006c4e58
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C28(H28A,H28B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C19(H19), C5(H5), C22(H22), C9(H9), C16(H16), C4(H4),
 C3(H3), C26(H26), C10(H10), C24(H24), C23(H23), C25(H25)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              71124
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.572