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_7064178
_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 H27 N3 O4 Ru'
_chemical_formula_sum            'C26 H27 N3 O4 Ru'
_chemical_formula_weight         546.58
_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            8
_cell_length_a                   17.24420(10)
_cell_length_b                   12.15900(10)
_cell_length_c                   22.0006(2)
_cell_measurement_reflns_used    40504
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.7210
_cell_measurement_theta_min      3.2810
_cell_volume                     4612.91(6)
_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      149.99(10)
_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 0.984
_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     32.00 118.00   0.50    0.05    --   46.95  57.00  90.00  172
  2  \w     24.00 119.00   0.50    0.05    --   46.95  77.00 -60.00  190
  3  \w     32.00 118.00   0.50    0.05    --   46.95  57.00-180.00  172
  4  \w   -126.00 -29.00   0.50    0.20    -- -102.00 144.00 -52.00  194
  5  \w   -126.00 -29.00   0.50    0.20    -- -102.00 144.00  78.05  194
  6  \w   -112.00 -29.00   0.50    0.20    -- -102.00 125.00 120.00  166
  7  \w    -72.00 -29.00   0.50    0.20    -- -102.00  61.00  90.00   86
  8  \w    -72.00 -29.00   0.50    0.20    -- -102.00  61.00   0.00   86
  9  \w     -5.00  29.00   0.50    0.05    --  -46.95  19.00 -90.00   68
 10  \w     -5.00  29.00   0.50    0.05    --  -46.95  19.00-120.00   68
 11  \w     -5.00  29.00   0.50    0.05    --  -46.95  19.00 -60.00   68
 12  \w     -5.00  29.00   0.50    0.05    --  -46.95  19.00 -30.00   68
 13  \w     88.00 178.00   0.50    0.20    --  110.25  77.00  30.00  180
 14  \w     97.00 175.00   0.50    0.20    --  110.25  15.00 120.00  156
 15  \w     64.00 145.00   0.50    0.20    --  110.25   6.00  45.00  162
 16  \w     94.00 178.00   0.50    0.20    --  110.25  61.00-150.00  168
 17  \w     97.00 175.00   0.50    0.20    --  110.25  15.00-180.00  156
 18  \w     38.00 106.00   0.50    0.20    --  110.25 -94.00-120.00  136
 19  \w     38.00 106.00   0.50    0.20    --  110.25 -94.00 -60.00  136
 20  \w     38.00 125.00   0.50    0.20    --  110.25-144.00-105.00  174
 21  \w     38.00 111.00   0.50    0.20    --  110.25-125.00-180.00  146
 22  \w     27.00 104.00   0.50    0.05    --   46.95-142.00 -17.00  154
 23  \w     38.00 106.00   0.50    0.20    --  110.25 -94.00  30.00  136
 24  \w     38.00 114.00   0.50    0.20    --  110.25-128.00 153.00  152
 25  \w   -136.00 -76.00   0.50    0.20    -- -102.00  -6.00-130.00  120
 26  \w   -175.00-126.00   0.50    0.20    -- -102.00 -67.00 -99.90   98
 27  \w   -175.00 -84.00   0.50    0.20    -- -102.00 -65.00 -29.97  182
 28  \w   -119.00 -74.00   0.50    0.05    --  -46.95-125.00-150.00   90
;
_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      0.0055926000
_diffrn_orient_matrix_UB_12      0.0227596000
_diffrn_orient_matrix_UB_13      -0.0687612000
_diffrn_orient_matrix_UB_21      -0.0046325000
_diffrn_orient_matrix_UB_22      -0.1244391000
_diffrn_orient_matrix_UB_23      -0.0128033000
_diffrn_orient_matrix_UB_31      -0.0889900000
_diffrn_orient_matrix_UB_32      0.0079086000
_diffrn_orient_matrix_UB_33      -0.0036440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.175
_diffrn_reflns_theta_min         3.635
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123(Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.218(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         9577
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0167P)^2^+9.8131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                9320
_reflns_number_total             9577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           ba35_lt2_auto
_cod_original_cell_volume        4612.92(6)
_cod_database_code               7064178
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.389
_shelx_estimated_absorpt_t_min   0.265
_diffrn_oxdiff_digest_frames
;
0142cbb106ad9931b801b24dbed6c0d1c7000467192
;
_diffrn_oxdiff_digest_hkl
;
01a9d5cc2c51ed801d8810ec46192097a0d504
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.782(11)
 0.218(11)
2. 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
3.a Ternary CH refined with riding coordinates:
 C53(H53), C58(H58), C57(H57), C61(H61), C54(H54), C62(H62), C65(H65), C66(H66)
3.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C33(H33A,H33B), C63(H63A,H63B), C68(H68A,H68B), C67(H67A,
 H67B), C60(H60A,H60B), C56(H56A,H56B), C55(H55A,H55B), C59(H59A,H59B),
 C64(H64A,H64B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C36(H36), C35(H35), C7(H7), C18(H18), C17(H17), C48(H48), C28(H28),
 C6(H6), C5(H5), C43(H43), C41(H41), C49(H49), C32(H32), C42(H42), C31(H31),
 C45(H45), C29(H29), C30(H30), C44(H44)
3.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              79519
_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 2.292
_oxdiff_exptl_absorpt_empirical_full_min 0.657