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_7064349
_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         'C36 H24 Br3 Cu N6, Br, 5[H2O]'
_chemical_formula_sum            'C36 H34 Br4 Cu N6 O5'
_chemical_formula_weight         1013.87
_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             2025-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2026-01-26 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                70.117(3)
_cell_angle_beta                 77.736(3)
_cell_angle_gamma                85.953(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1681(11)
_cell_length_b                   12.8349(12)
_cell_length_c                   14.5183(14)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.16
_cell_volume                     1912.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49612
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0994 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.6709.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       plate
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     971
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1114P)^2^+6.2716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4488
_reflns_number_total             6637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00431h2.cif
_cod_data_source_block           1e
_cod_depositor_comments
'Adding full bibliography for 7064343--7064354.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7064349
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.730
_shelx_estimated_absorpt_t_min   0.496
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br2-C31 \\sim Br2A-C31A
 with sigma of 0.02
 C25-C30 \\sim C25-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 Br2-C30 \\sim Br2A-C30A
 with sigma of 0.04
 Br2-C32 \\sim Br2A-C32A
 with sigma of 0.04
 C25-C31 \\sim C25-C31A
 with sigma of 0.04
 C25-C35 \\sim C25-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
3. Restrained planarity
 C3, C12, C11, C10, C9, C8
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C35A) = Uanis(C31A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Br2A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(1)
 Sof(Br2)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(1)
 Sof(Br4A)=1-FVAR(2)
 Sof(Br4)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C36(H36), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              74841
_shelx_fab_checksum              2595
_olex2_submission_special_instructions 'No special instructions were received'