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_7064173
_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 H24 N4 O4 Ru'
_chemical_formula_sum            'C26 H24 N4 O4 Ru'
_chemical_formula_weight         557.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 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                   12.9825(3)
_cell_length_b                   13.1403(2)
_cell_length_c                   13.4427(3)
_cell_measurement_reflns_used    25614
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      31.1290
_cell_measurement_theta_min      2.6560
_cell_volume                     2293.24(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.909
_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    -42.00   6.00   0.50    4.00    --   -6.23 103.00  42.00   96
  2  \w    -18.00  38.00   0.50    4.00    --    4.59 -99.00  60.00  112
  3  \w     -5.00  69.00   0.50    4.00    --   -6.23  19.00  90.00  148
  4  \w    -18.00  27.00   0.50    4.00    --   -6.23 -99.00 150.00   90
  5  \w    -18.00  27.00   0.50    4.00    --   -6.23 -99.00  30.00   90
  6  \w     -5.00  69.00   0.50    4.00    --   -6.23  19.00-180.00  148
  7  \w    -18.00  27.00   0.50    4.00    --   -6.23 -99.00-120.00   90
  8  \w    -68.00  14.00   0.50    4.00    --    4.59 -57.00 -30.00  164
;
_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      -0.0517225000
_diffrn_orient_matrix_UB_12      -0.0169911000
_diffrn_orient_matrix_UB_13      -0.0038381000
_diffrn_orient_matrix_UB_21      0.0086326000
_diffrn_orient_matrix_UB_22      -0.0135475000
_diffrn_orient_matrix_UB_23      -0.0503687000
_diffrn_orient_matrix_UB_31      0.0154382000
_diffrn_orient_matrix_UB_32      -0.0494042000
_diffrn_orient_matrix_UB_33      0.0151718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.065
_diffrn_reflns_theta_min         2.676
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76506
_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    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.195
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 2327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.030(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0424P)^2^+0.3224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                5814
_reflns_number_total             6431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           ba65_lt_auto
_cod_database_code               7064173
_shelxl_version_number           2013-3
_diffrn_oxdiff_digest_frames
;
0173819774b0f101b5927b4063e2b6b1e3000264f00
;
_diffrn_oxdiff_digest_hkl
;
017dddd7cf8d4ab14e2dac1fb82ed3396bec22
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C16(H16), C9(H9), C3(H3), C20(H20), C19(H19), C10(H10),
 C22(H22), C26(H26), C4(H4), C25(H25), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              17391
_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 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.486