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_7064177
_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         'C46 H53 N6 O8 Ru2'
_chemical_formula_sum            'C46 H53 N6 O8 Ru2'
_chemical_formula_weight         1020.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-28
_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                 96.6700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.30480(10)
_cell_length_b                   13.5619(2)
_cell_length_c                   12.14960(10)
_cell_measurement_reflns_used    21776
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.6520
_cell_measurement_theta_min      3.6600
_cell_volume                     2177.42(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.985
_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    0.06    --   46.95  57.00 -30.00  172
  2  \w     32.00 118.00   0.50    0.06    --   46.95  57.00 -90.00  172
  3  \w     33.00 118.00   0.50    0.06    --   46.95  52.00-116.00  170
  4  \w     24.00 119.00   0.50    0.06    --   46.95  77.00  30.00  190
  5  \w     24.00 119.00   0.50    0.06    --   46.95  77.00 150.00  190
  6  \w     32.00 118.00   0.50    0.06    --   46.95  57.00 120.00  172
  7  \w     38.00 106.00   0.50    0.15    --  110.25 -94.00  90.00  136
  8  \w     18.00  95.00   0.50    0.06    --   46.95-125.00 120.00  154
  9  \w     38.00 111.00   0.50    0.15    --  110.25-125.00  30.00  146
 10  \w     38.00 111.00   0.50    0.15    --  110.25-125.00  90.00  146
 11  \w     38.00 111.00   0.50    0.15    --  110.25-125.00   0.00  146
 12  \w     38.00 106.00   0.50    0.15    --  110.25 -94.00   0.00  136
 13  \w     38.00 111.00   0.50    0.15    --  110.25-125.00-150.00  146
 14  \w     38.00 111.00   0.50    0.15    --  110.25-125.00-180.00  146
 15  \w     38.00 106.00   0.50    0.15    --  110.25 -94.00-150.00  136
 16  \w     38.00  80.00   0.50    0.15    --  110.25 -61.00-120.00   84
 17  \w     38.00  80.00   0.50    0.15    --  110.25 -61.00-150.00   84
 18  \w     38.00  80.00   0.50    0.15    --  110.25 -61.00   0.00   84
 19  \w     38.00  80.00   0.50    0.15    --  110.25 -61.00  60.00   84
 20  \w     38.00  64.00   0.50    0.15    --  110.25 -52.00  97.00   52
 21  \w     38.00  80.00   0.50    0.15    --  110.25 -61.00 150.00   84
 22  \w     38.00  80.00   0.50    0.15    --  110.25 -61.00 120.00   84
 23  \w    -27.00  13.00   0.50    0.06    --   46.95 -19.00 -90.00   80
 24  \w    -24.00  61.00   0.50    0.06    --   46.95 -52.00  97.00  170
 25  \w     97.00 175.00   0.50    0.15    --  110.25  15.00   0.00  156
 26  \w     88.00 178.00   0.50    0.15    --  110.25  77.00-180.00  180
 27  \w     94.00 178.00   0.50    0.15    --  110.25  61.00-150.00  168
 28  \w     98.00 178.00   0.50    0.15    --  110.25  30.00-180.00  160
 29  \w     97.00 178.00   0.50    0.15    --  110.25  52.00-116.00  162
 30  \w     98.00 178.00   0.50    0.15    --  110.25  45.00 -90.00  160
 31  \w     97.00 175.00   0.50    0.15    --  110.25  15.00 -30.00  156
 32  \w     98.00 178.00   0.50    0.15    --  110.25  30.00  60.00  160
 33  \w     98.00 178.00   0.50    0.15    --  110.25  45.00 120.00  160
 34  \w     88.00 178.00   0.50    0.15    --  110.25  77.00 150.00  180
 35  \w     -5.00  29.00   0.50    0.06    --  -46.95  19.00  30.00   68
 36  \w    -56.00 -29.00   0.50    0.15    -- -102.00  52.00-116.00   54
 37  \w    -72.00 -29.00   0.50    0.15    -- -102.00  61.00-150.00   86
 38  \w    -56.00  26.00   0.50    0.06    --  -46.95  52.00-116.00  164
 39  \w    -72.00 -29.00   0.50    0.15    -- -102.00  61.00  30.00   86
 40  \w   -112.00 -29.00   0.50    0.15    -- -102.00 125.00 -90.00  166
 41  \w   -175.00-105.00   0.50    0.15    -- -102.00 -77.00 -60.00  140
 42  \w   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00   0.00  192
 43  \w   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00  30.00  192
 44  \w   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00 150.00  192
 45  \w   -175.00 -85.00   0.50    0.15    -- -102.00 -61.00  90.00  180
 46  \w   -175.00 -85.00   0.50    0.15    -- -102.00 -61.00  60.00  180
 47  \w   -174.00 -88.00   0.50    0.15    -- -102.00 -52.00  97.00  172
 48  \w   -118.00 -33.00   0.50    0.06    --  -46.95 -52.00  97.00  170
 49  \w   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00 -30.00  192
 50  \w   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00-180.00  192
;
_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      0.0057830000
_diffrn_orient_matrix_UB_12      -0.0705977000
_diffrn_orient_matrix_UB_13      0.0998475000
_diffrn_orient_matrix_UB_21      -0.1147255000
_diffrn_orient_matrix_UB_22      0.0120224000
_diffrn_orient_matrix_UB_23      0.0039915000
_diffrn_orient_matrix_UB_31      -0.0200643000
_diffrn_orient_matrix_UB_32      -0.0881587000
_diffrn_orient_matrix_UB_33      -0.0793939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.028
_diffrn_reflns_theta_min         4.672
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58766
_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    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0084P)^2^+15.3204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2402
_reflns_number_total             2421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           ba34_lt3_auto
_cod_database_code               7064177
_shelxl_version_number           2013-3
_diffrn_oxdiff_digest_frames
;
01f674b771164bea1bb6110b41b6117e9200042a530
;
_diffrn_oxdiff_digest_hkl
;
0125d074c05ff7282f9b4558350e8eaf104151
;
_reflns_odcompleteness_completeness 99.96
_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. Rigid body (RIGU) restrains
 C11, C12A, C12B, C13A, C13B, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H11A)=Sof(H14A)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C12B)=Sof(H12C)=
 Sof(H12D)=1-FVAR(1)
 Sof(H11)=Sof(H14)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 FVAR(1)
 Fixed Sof: C7A(0.5) H7AA(0.5) H7AB(0.5) C8(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C10(0.5) H10A(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) H10(0.25)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C11(H11A), C14(H14), C14(H14A)
4.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C12A(H12A,H12B), C13A(H13A,H13B), C13B(H13C,H13D), C12B(H12C,
 H12D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C10(H10A)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C7B(H7BA,H7BB,H7BC)
;
_shelx_res_checksum              59848
_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 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.746