Palladium(II) and platinum(II) complexes of disubstituted imidazo[1,5-<i>a</i>]pyridine and imidazolylpyridine: coordination chemistry, versatile catalysis, and biophysical study.
Rayasingh, Amlan Ranjan; Manivannan, Vadivelu; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7741–7752; doi:10.1039/d5dt00346f

data_7718489
_publ_section_title
;
 Palladium(II) and platinum(II) complexes of disubstituted
 imidazo[1,5-<i>a</i>]pyridine and imidazolylpyridine: coordination
 chemistry, versatile catalysis, and biophysical study.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7741
_journal_page_last               7752
_journal_paper_doi               10.1039/d5dt00346f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C18 H14 Cl4 N6 Pd2)'
_chemical_formula_sum            'C36 H28 Cl8 N12 Pd4'
_chemical_formula_weight         1337.90
_chemical_name_systematic        Pd2L
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                111.211(2)
_cell_angle_beta                 92.726(2)
_cell_angle_gamma                102.771(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0805(6)
_cell_length_b                   15.8917(7)
_cell_length_c                   16.3515(7)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.24
_cell_volume                     3059.8(2)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37096
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         1.349
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_target            Mo
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.19353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0670 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.6401.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic yellowish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7189
_reflns_number_total             10121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00346f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7718485--7718490.cif.'
_cod_database_code               7718489
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C12(H12), C10(H10), C11(H11), C16(H16), C15(H15), C4(H4), C9(H9),
 C18(H18), C2(H2), C17(H17), C3(H3), C20(H20), C21(H21), C29(H29), C36(H36),
 C30(H30), C35(H35), C34(H34), C22(H22), C28(H28), C33(H33), C23(H23), C27(H27)
2.b X=CH2 refined with riding coordinates:
 N5(H5a,H5b), N9(H9a,H9b)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id 3
_olex2_submission_special_instructions 'No special instructions were received'