Synthesis, Structure, Catalytic, and Bio Activity of Some Metal Complexes and Coordination Polymer Featuring Imidazo[1,5-a]pyridine and Chromen[4,3-b]pyrrole-4-one
Rayasingh, Amlan Ranjan; Manivannan, Vadivelu; New Journal of Chemistry  (2026) –; doi:10.1039/D6NJ00431H

data_7064353
_publ_section_title
;
 Synthesis, structure, and catalytic- and bio-activity of some metal
 complexes and a coordination polymer featuring imidazo[1,5-a]pyridine and
 chromen[4,3-b]pyrrole-4-one
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6746
_journal_page_last               6760
_journal_paper_doi               10.1039/D6NJ00431H
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C32 H18 N4 O4 Pd'
_chemical_formula_sum            'C32 H18 N4 O4 Pd'
_chemical_formula_weight         628.90
_chemical_name_systematic        75A7Pd
_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             2024-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                68.128(5)
_cell_angle_beta                 69.582(5)
_cell_angle_gamma                62.805(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7057(6)
_cell_length_b                   11.2188(5)
_cell_length_c                   12.7019(6)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4460
_cell_measurement_theta_min      3.0720
_cell_volume                     1229.41(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     -1.00  90.00   0.50    8.10    --   20.76  57.00 150.00  182
  2  \w    -14.00  32.00   0.50    8.10    --   20.76  89.00-139.00   92
  3  \w     -1.00  43.00   0.50    8.10    --   20.76 -38.00-120.00   88
  4  \w     15.00  59.00   0.50    8.10    --   20.76 -99.00  30.00   88
  5  \w    -48.00  41.00   0.50    8.10    --   20.76 -57.00-120.00  178
  6  \w    -48.00  36.00   0.50    8.10    --   20.76 -57.00   0.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0661957000
_diffrn_orient_matrix_UB_12      -0.0464172000
_diffrn_orient_matrix_UB_13      0.0166165000
_diffrn_orient_matrix_UB_21      -0.0201591000
_diffrn_orient_matrix_UB_22      -0.0567422000
_diffrn_orient_matrix_UB_23      0.0125711000
_diffrn_orient_matrix_UB_31      0.0321370000
_diffrn_orient_matrix_UB_32      -0.0056236000
_diffrn_orient_matrix_UB_33      -0.0580047000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.191
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0849P)^2^+1.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3695
_reflns_number_total             4327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00431h2.cif
_cod_data_source_block           2f
_cod_depositor_comments
'Adding full bibliography for 7064343--7064354.cif.'
_cod_original_cell_volume        1229.42(13)
_cod_database_code               7064353
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         CHNOPd
_chemical_oxdiff_usercomment     Mo
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.869
_diffrn_oxdiff_ac4_digest_frames
;
01bdc9c4f2c9118ce9cfe41d5dedcfd1af00830cd1f
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C3(H3), C2(H2), C23(H23), C19(H19), C10(H10), C5(H5),
 C4(H4), C31(H31), C28(H28), C29(H29), C14(H14), C30(H30), C17(H17), C18(H18),
 C15(H15), C16(H16)
;
_olex2_date_sample_data_collection 2024-04-29
_olex2_submission_original_sample_id 75A7
_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 2.604
_oxdiff_exptl_absorpt_empirical_full_min 0.323