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_7064175
_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 H26 N4 O6 Ru'
_chemical_formula_sum            'C26 H26 N4 O6 Ru'
_chemical_formula_weight         591.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-06
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.99141(15)
_cell_length_b                   14.05629(16)
_cell_length_c                   12.95619(16)
_cell_measurement_reflns_used    24966
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.3690
_cell_measurement_theta_min      3.1270
_cell_volume                     2365.94(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(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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     38.00  80.00   0.50    0.08    --  110.25 -61.00-150.00   84
  2  \w     38.00 133.00   0.50    0.08    --  110.25 -77.00 -90.00  190
  3  \w     38.00  80.00   0.50    0.08    --  110.25 -61.00 -30.00   84
  4  \w    -27.00  13.00   0.50    0.05    --   47.45 -19.00 -90.00   80
  5  \w    -25.00  45.00   0.50    0.05    --   47.45 -40.00  51.00  140
  6  \w     38.00  80.00   0.50    0.08    --  110.25 -61.00  60.00   84
  7  \w     38.00 106.00   0.50    0.08    --  110.25 -94.00  90.00  136
  8  \w     41.00 111.00   0.50    0.08    --  110.25-125.00  30.00  140
  9  \w     41.00 111.00   0.50    0.08    --  110.25-125.00  30.00  140
 10  \w     38.00 106.00   0.50    0.08    --  110.25 -94.00  60.00  136
 11  \w     19.00  93.00   0.50    0.05    --   47.45-125.00 -60.00  148
 12  \w     19.00  93.00   0.50    0.05    --   47.45-125.00 -60.00  148
 13  \w     41.00 111.00   0.50    0.08    --  110.25-125.00-180.00  140
 14  \w     38.00 106.00   0.50    0.08    --  110.25 -94.00-180.00  136
 15  \w     38.00 106.00   0.50    0.08    --  110.25 -94.00-150.00  136
 16  \w     38.00 106.00   0.50    0.08    --  110.25 -94.00-120.00  136
 17  \w     38.00 106.00   0.50    0.08    --  110.25 -94.00  90.00  136
 18  \w     38.00 106.00   0.50    0.08    --  110.25 -94.00 150.00  136
 19  \w     97.00 175.00   0.50    0.08    --  110.25  15.00  30.00  156
 20  \w     94.00 178.00   0.50    0.08    --  110.25  61.00   0.00  168
 21  \w     94.00 178.00   0.50    0.08    --  110.25  61.00   0.00  168
 22  \w     98.00 178.00   0.50    0.08    --  110.25  45.00 -60.00  160
 23  \w     97.00 178.00   0.50    0.08    --  110.25  40.00-154.00  162
 24  \w     35.00 120.00   0.50    0.05    --   47.45  40.00-154.00  170
 25  \w     25.00  67.00   0.50    0.05    --   47.45  77.00 -90.00   84
 26  \w     35.00 120.00   0.50    0.05    --   47.45  40.00-154.00  170
 27  \w     -5.00  28.00   0.50    0.05    --  -47.45  19.00-150.00   66
 28  \w    -37.00  25.00   0.50    0.05    --  -47.45  40.00-154.00  124
 29  \w    -72.00 -29.00   0.50    0.08    -- -102.00  61.00 -30.00   86
 30  \w    -72.00 -29.00   0.50    0.08    -- -102.00  61.00   0.00   86
 31  \w    -72.00 -29.00   0.50    0.08    -- -102.00  61.00  30.00   86
 32  \w   -167.00 -88.00   0.50    0.08    -- -102.00 -15.00  90.00  158
 33  \w   -167.00 -88.00   0.50    0.08    -- -102.00 -15.00  90.00  158
 34  \w   -120.00 -34.00   0.50    0.05    --  -47.45 -40.00  51.00  172
 35  \w   -175.00 -89.00   0.50    0.08    -- -102.00 -40.00  51.00  172
 36  \w   -172.00 -73.00   0.50    0.08    -- -102.00-125.00-150.00  198
;
_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      0.0375055000
_diffrn_orient_matrix_UB_12      -0.0855630000
_diffrn_orient_matrix_UB_13      0.0641389000
_diffrn_orient_matrix_UB_21      -0.0473029000
_diffrn_orient_matrix_UB_22      -0.0685859000
_diffrn_orient_matrix_UB_23      -0.0797668000
_diffrn_orient_matrix_UB_31      0.1020949000
_diffrn_orient_matrix_UB_32      -0.0003305000
_diffrn_orient_matrix_UB_33      -0.0603356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31519
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.625
_diffrn_reflns_theta_min         4.635
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40673
_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    1.661
_exptl_crystal_description       blade
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.032(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0844P)^2^+1.5448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                4691
_reflns_number_total             4799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           ba91_lt2_auto
_cod_database_code               7064175
_shelxl_version_number           2013-3
_diffrn_oxdiff_digest_frames
;
017155ef8493d758201ec07e9bc9687fa600054ec37
;
_diffrn_oxdiff_digest_hkl
;
01fb56757a03f85845c4c3a2ccd75030e7d06e
;
_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 Ternary CH refined with riding coordinates:
 C19(H19), C20(H20), C24(H24), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C26(H26A,H26B), C12(H12A,H12B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C15(H15), C18(H18), C9(H9), C10(H10), C17(H17), C5(H5),
 C3(H3)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_res_checksum              34607
_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 1.977
_oxdiff_exptl_absorpt_empirical_full_min 0.592