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_7064174
_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         'C27 H29 N3 O4 Ru'
_chemical_formula_sum            'C27 H29 N3 O4 Ru'
_chemical_formula_weight         560.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 93.4940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.23840(10)
_cell_length_b                   14.09470(10)
_cell_length_c                   9.53400(10)
_cell_measurement_reflns_used    36271
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.5010
_cell_measurement_theta_min      2.5900
_cell_volume                     2312.17(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.979
_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    -87.00  -2.00   0.50    0.20    --  -46.95 110.00  36.00  170
  2  \w      7.00  87.00   0.50    0.20    --   46.95-110.00 -58.00  160
  3  \w   -175.00 -83.00   0.50    0.80    -- -102.00-110.00 -58.00  184
  4  \w   -108.00 -29.00   0.50    0.80    -- -102.00 110.00  36.00  158
  5  \w     87.00 178.00   0.50    0.80    --  110.25 110.00  36.00  182
  6  \w     38.00 108.00   0.50    0.80    --  110.25-110.00 -58.00  140
  7  \w     -5.00  29.00   0.50    0.20    --  -46.95  19.00-120.00   68
  8  \w   -119.00 -74.00   0.50    0.20    --  -46.95-125.00   0.00   90
  9  \w     -5.00  29.00   0.50    0.20    --  -46.95  19.00  90.00   68
 10  \w   -119.00 -74.00   0.50    0.20    --  -46.95-125.00  90.00   90
 11  \w     -5.00  29.00   0.50    0.20    --  -46.95  19.00-180.00   68
 12  \w    -27.00  13.00   0.50    0.20    --   46.95 -19.00  30.00   80
 13  \w   -167.00 -88.00   0.50    0.80    -- -102.00 -15.00 -60.00  158
 14  \w   -112.00 -29.00   0.50    0.80    -- -102.00 125.00 120.00  166
 15  \w   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00 150.00  170
 16  \w    -72.00 -29.00   0.50    0.80    -- -102.00  61.00-120.00   86
 17  \w   -112.00 -29.00   0.50    0.80    -- -102.00 125.00 -60.00  166
 18  \w    -72.00 -29.00   0.50    0.80    -- -102.00  61.00 150.00   86
 19  \w     38.00 106.00   0.50    0.80    --  110.25 -94.00  60.00  136
 20  \w     97.00 175.00   0.50    0.80    --  110.25  15.00  30.00  156
 21  \w     38.00 106.00   0.50    0.80    --  110.25 -94.00  30.00  136
 22  \w     38.00  80.00   0.50    0.80    --  110.25 -61.00 -90.00   84
 23  \w     98.00 178.00   0.50    0.80    --  110.25  30.00 120.00  160
 24  \w     38.00 106.00   0.50    0.80    --  110.25 -94.00 -30.00  136
 25  \w     38.00 111.00   0.50    0.80    --  110.25-125.00  30.00  146
 26  \w     38.00 106.00   0.50    0.80    --  110.25 -94.00 -60.00  136
 27  \w     97.00 175.00   0.50    0.80    --  110.25  15.00-150.00  156
 28  \w     98.00 178.00   0.50    0.80    --  110.25  45.00-120.00  160
 29  \w     38.00  80.00   0.50    0.80    --  110.25 -61.00   0.00   84
 30  \w     38.00  80.00   0.50    0.80    --  110.25 -61.00 -60.00   84
 31  \w     32.00 118.00   0.50    0.20    --   46.95  57.00  60.00  172
 32  \w     24.00 119.00   0.50    0.20    --   46.95  77.00 -30.00  190
 33  \w     24.00 119.00   0.50    0.20    --   46.95  77.00-120.00  190
 34  \w     24.00 119.00   0.50    0.20    --   46.95  77.00 150.00  190
 35  \w     24.00 119.00   0.50    0.20    --   46.95  77.00  90.00  190
 36  \w     32.00 118.00   0.50    0.20    --   46.95  57.00 -30.00  172
 37  \w     32.00 118.00   0.50    0.20    --   46.95  57.00-150.00  172
 38  \w   -175.00-116.00   0.50    0.80    -- -102.00 -77.00   0.00  118
 39  \w   -175.00 -79.00   0.50    0.80    -- -102.00 -77.00 -30.00  192
 40  \w   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00  90.00  170
 41  \w   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00   0.00  170
 42  \w   -175.00 -85.00   0.50    0.80    -- -102.00 -61.00  60.00  180
 43  \w   -175.00 -85.00   0.50    0.80    -- -102.00 -61.00  30.00  180
 44  \w   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00 -90.00  170
 45  \w    -72.00 -29.00   0.50    0.80    -- -102.00  61.00 -90.00   86
 46  \w   -175.00 -79.00   0.50    0.80    -- -102.00 -77.00-120.00  192
 47  \w     98.00 178.00   0.50    0.80    --  110.25  45.00 150.00  160
 48  \w     38.00  80.00   0.50    0.80    --  110.25 -61.00  60.00   84
 49  \w     38.00 106.00   0.50    0.80    --  110.25 -94.00-180.00  136
 50  \w     38.00 111.00   0.50    0.80    --  110.25-125.00 -90.00  146
;
_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      -0.0192493000
_diffrn_orient_matrix_UB_12      -0.1048859000
_diffrn_orient_matrix_UB_13      0.0269703000
_diffrn_orient_matrix_UB_21      0.0010329000
_diffrn_orient_matrix_UB_22      0.0198453000
_diffrn_orient_matrix_UB_23      0.1590322000
_diffrn_orient_matrix_UB_31      -0.0874398000
_diffrn_orient_matrix_UB_32      0.0233501000
_diffrn_orient_matrix_UB_33      -0.0141484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49229
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.014
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68364
_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    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00027(4)
_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   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0333P)^2^+3.0968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4759
_reflns_number_total             4891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           ba37_lt_auto
_cod_database_code               7064174
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'C20 H20 N4 O5 Ru Cl'
_diffrn_oxdiff_digest_frames
;
01983ba9034f13c3226aa52346c6b3165800043a478
;
_diffrn_oxdiff_digest_hkl
;
01563ce0a69988923e967fbaa40ded41d1edc8
;
_reflns_odcompleteness_completeness 100.00
_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:
 C21(H21), C25(H25), C20(H20), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C22(H22A,H22B), C12(H12A,H12B), C26(H26A,H26B), C23(H23A,
 H23B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C10(H10), C9(H9), C18(H18), C15(H15), C19(H19), C4(H4),
 C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_res_checksum              43126
_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.759