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_7064169
_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         'C18 H21 N3 O5 Ru, C3 H6 O'
_chemical_formula_sum            'C21 H27 N3 O6 Ru'
_chemical_formula_weight         518.52
_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             2025-11-28
_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                78.091(3)
_cell_angle_beta                 85.705(3)
_cell_angle_gamma                72.853(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4175(3)
_cell_length_b                   10.0566(4)
_cell_length_c                   12.3547(5)
_cell_measurement_reflns_used    11976
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      77.7810
_cell_measurement_theta_min      3.6360
_cell_volume                     1093.89(7)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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   -104.00 -22.00   0.50    0.23    --  -46.96 141.00-112.00  164
  2  \w   -119.00 -64.00   0.50    0.23    --  -46.96-141.00-169.00  110
  3  \w    -96.00 -15.00   0.50    0.23    --  -46.96 128.00  75.00  162
  4  \w   -119.00 -73.00   0.50    0.23    --  -46.96-128.00   1.00   92
  5  \w     20.00  96.00   0.50    0.23    --   46.96-128.00   1.00  152
  6  \w     27.00 104.00   0.50    0.23    --   46.96-141.00-169.00  154
  7  \w     68.00 119.00   0.50    0.23    --   46.96 141.00-112.00  102
  8  \w   -113.00 -29.00   0.50    1.00    -- -102.00 128.00  75.00  168
  9  \w   -123.00 -29.00   0.50    1.00    -- -102.00 141.00-112.00  188
 10  \w   -175.00 -73.00   0.50    1.00    -- -102.00-128.00   1.00  204
 11  \w     68.00 173.00   0.50    1.00    --  110.25 141.00-112.00  210
 12  \w     38.00 114.00   0.50    1.00    --  110.25-128.00   1.00  152
 13  \w     38.00 123.00   0.50    1.00    --  110.25-141.00-169.00  170
 14  \w     77.00 178.00   0.50    1.00    --  110.25 128.00  75.00  202
 15  \w     -5.00  29.00   0.50    0.23    --  -46.96  19.00  30.00   68
 16  \w     -5.00  29.00   0.50    0.23    --  -46.96  19.00  90.00   68
 17  \w   -119.00 -74.00   0.50    0.23    --  -46.96-125.00 -60.00   90
 18  \w     -5.00  29.00   0.50    0.23    --  -46.96  19.00  60.00   68
 19  \w   -119.00 -74.00   0.50    0.23    --  -46.96-125.00-150.00   90
 20  \w    -26.00  41.00   0.50    0.23    --   46.96 -37.00-150.00  134
 21  \w    -27.00  13.00   0.50    0.23    --   46.96 -19.00 -90.00   80
 22  \w   -174.00 -88.00   0.50    1.00    -- -102.00 -50.00  19.47  172
 23  \w   -175.00 -82.00   0.50    1.00    -- -102.00 -70.00  65.44  186
 24  \w   -112.00 -29.00   0.50    1.00    -- -102.00 125.00-120.00  166
 25  \w   -112.00 -29.00   0.50    1.00    -- -102.00 125.00-150.00  166
 26  \w    -72.00 -29.00   0.50    1.00    -- -102.00  61.00 120.00   86
 27  \w   -167.00 -88.00   0.50    1.00    -- -102.00 -15.00-120.00  158
 28  \w   -167.00 -88.00   0.50    1.00    -- -102.00 -15.00-150.00  158
 29  \w   -172.00 -64.00   0.50    1.00    -- -102.00-141.00-169.00  216
 30  \w   -122.00 -29.00   0.50    1.00    -- -102.00 139.00  -9.61  186
 31  \w    -72.00 -29.00   0.50    1.00    -- -102.00  61.00 -60.00   86
 32  \w   -127.00 -29.00   0.50    1.00    -- -102.00 146.00  25.69  196
 33  \w     38.00 106.00   0.50    1.00    --  110.25 -94.00  30.00  136
 34  \w     79.00 178.00   0.50    1.00    --  110.25 125.00 -90.00  198
 35  \w     79.00 178.00   0.50    1.00    --  110.25 125.00 120.00  198
 36  \w     38.00 133.00   0.50    1.00    --  110.25 -77.00-180.00  190
 37  \w     38.00 111.00   0.50    1.00    --  110.25-125.00-150.00  146
 38  \w     38.00 111.00   0.50    1.00    --  110.25-125.00  30.00  146
 39  \w     38.00  80.00   0.50    1.00    --  110.25 -61.00-150.00   84
 40  \w     97.00 175.00   0.50    1.00    --  110.25  15.00 120.00  156
 41  \w     98.00 178.00   0.50    1.00    --  110.25  30.00 -30.00  160
 42  \w     97.00 175.00   0.50    1.00    --  110.25  15.00   0.00  156
 43  \w     97.00 175.00   0.50    1.00    --  110.25  15.00  60.00  156
 44  \w     79.00 178.00   0.50    1.00    --  110.25 125.00  30.00  198
 45  \w     38.00  80.00   0.50    1.00    --  110.25 -61.00 -60.00   84
 46  \w     38.00  80.00   0.50    1.00    --  110.25 -61.00  60.00   84
 47  \w     38.00 106.00   0.50    1.00    --  110.25 -94.00-180.00  136
 48  \w     52.00  79.00   0.50    1.00    --  110.25-125.00  90.00   54
 49  \w     38.00  71.00   0.50    1.00    --  110.25 -61.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679567000
_diffrn_orient_matrix_UB_12      -0.0815621000
_diffrn_orient_matrix_UB_13      0.0996690000
_diffrn_orient_matrix_UB_21      0.0695467000
_diffrn_orient_matrix_UB_22      0.0625300000
_diffrn_orient_matrix_UB_23      0.0791539000
_diffrn_orient_matrix_UB_31      -0.1409226000
_diffrn_orient_matrix_UB_32      0.1270309000
_diffrn_orient_matrix_UB_33      -0.0066727000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.862
_diffrn_reflns_theta_min         4.690
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87672
_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            orange
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.145
_refine_diff_density_max         2.385
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0580
_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^)+(0.1143P)^2^+1.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             4448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           ba68_lt3_auto
_cod_database_code               7064169
_shelxl_version_number           2013-3
_diffrn_oxdiff_digest_frames
;
011bc12fa4b1f890b2f85c9aff8b0e6b2200039d888
;
_diffrn_oxdiff_digest_hkl
;
013de6ed44d2dbbaed44177dedb9eb1dd1b52f
;
_reflns_odcompleteness_completeness 99.56
_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, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C9(H9), C4(H4), C10(H10)
2.d X=CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C)
;
_shelx_res_checksum              65394
_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 2.977
_oxdiff_exptl_absorpt_empirical_full_min 0.341