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_7064351
_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 H22 N4 Ni O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H36 N6 Ni O8'
_chemical_formula_weight         763.44
_chemical_name_systematic        75A7Ni
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 107.440(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2559(6)
_cell_length_b                   11.6096(3)
_cell_length_c                   18.5736(7)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.4910
_cell_measurement_theta_min      2.5780
_cell_volume                     3549.9(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_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     41.00  87.00   1.00   16.80    --   20.76 178.00-180.00   46
  2  \w    -50.00  77.00   1.00   16.80    --   20.76   0.00  90.00  127
  3  \w     24.00  72.00   1.00   16.80    --   20.76  57.00 -60.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7783
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66998
_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 bluish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0578P)^2^+5.6561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3590
_reflns_number_total             4078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00431h2.cif
_cod_data_source_block           1f
_cod_depositor_comments
'Adding full bibliography for 7064343--7064354.cif.'
_cod_database_code               7064351
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ni1-H3B \\sim Ni1-H3A
 with sigma of 0.02
3.a Free rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
;