Palladium(II) complexes of 5-acetylmethyl-1,2,4-oxadiazole: versatile ditopic acceptors for halogen bonding
Abulkhaev, Jacob U.; Semenov, Artem V.; Ivanov, Daniil; Ignatov, Eugene V.; Baykov, Sergey; Bokach, Nadezhda A.; CrystEngComm  (2026) –; doi:10.1039/D6CE00085A

data_7251802
_publ_section_title
;
 Palladium(ii) complexes of 5-acetylmethyl-1,2,4-oxadiazole: versatile
 ditopic acceptors for halogen bonding
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2443
_journal_page_last               2454
_journal_paper_doi               10.1039/D6CE00085A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C6 F4 I2, C14 H18 N4 O4 Pd'
_chemical_formula_sum            'C20 H18 F4 I2 N4 O4 Pd'
_chemical_formula_weight         814.608
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-12-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-16 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.207(8)
_cell_angle_beta                 78.929(5)
_cell_angle_gamma                75.569(7)
_cell_formula_units_Z            1
_cell_length_a                   5.2758(3)
_cell_length_b                   10.3940(13)
_cell_length_c                   11.6124(8)
_cell_measurement_reflns_used    4195
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.2260
_cell_measurement_theta_min      4.0160
_cell_volume                     604.83(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.8902
_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    -35.00  16.00   1.00   13.00    --  -16.78 -77.00 -30.00   51
  2  \w   -103.00 -66.00   1.00   13.00    --  -16.78 178.00-180.00   37
  3  \w   -103.00 -67.00   1.00   13.00    --  -16.78 178.00  30.00   36
  4  \w    -24.00   5.00   1.00   13.00    --  -16.78 -77.00 150.00   29
  5  \w    -38.00  -4.00   1.00   13.00    --   18.97 -77.00-150.00   34
  6  \w    -65.00 106.00   1.00   13.00    --   18.97   0.00-150.00  171
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.8902
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6657
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.8902
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       prism
_exptl_crystal_F_000             384.476
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9485
_refine_diff_density_min         -0.8928
_refine_diff_density_rms         0.1503
_refine_ls_d_res_high            0.6625
_refine_ls_d_res_low             5.6945
_refine_ls_goodness_of_fit_ref   1.0689
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0689
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3491
_reflns_number_total             3877
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6ce00085a2.cif
_cod_data_source_block           ei3
_cod_depositor_comments
'Adding full bibliography for 7251800--7251802.cif.'
_cod_database_code               7251802
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
1.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C7(H7a,H7b,H7c)
;
_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
;