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_7064347
_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 H29.322 Br2 N6 Ni O3, 2(Cl), 0.5[CH4O]'
_chemical_formula_sum            'C36 H30 Br2 Cl2 N6 Ni O3'
_chemical_formula_weight         884.09
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                94.067(5)
_cell_angle_beta                 109.340(4)
_cell_angle_gamma                102.568(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2189(17)
_cell_length_b                   12.5312(19)
_cell_length_c                   14.612(2)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      24.220
_cell_measurement_theta_min      2.255
_cell_volume                     1868.9(5)
_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      295.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.961
_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            35819
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.696
_diffrn_reflns_theta_min         2.019
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0916 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.6981.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     1244
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.0999
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.3506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2972
_reflns_number_total             6849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00431h2.cif
_cod_data_source_block           1g
_cod_depositor_comments
'Adding full bibliography for 7064343--7064354.cif.'
_cod_original_cell_volume        1869.0(5)
_cod_database_code               7064347
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.85 with sigma of 0.02
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 C33-C34
 1.4 with sigma of 0.02
 C17-C16
 1.4 with sigma of 0.02
 Br2A-O3
 2.5 with sigma of 0.02
 H2A-H2B
 1.34 with sigma of 0.04
 H3A-H3B
 1.34 with sigma of 0.04
 Br1-C36 \\sim Br4-C2A
 with sigma of 0.02
 C30-C31 \\sim C30-C38
 with sigma of 0.02
 Ni1-H2A \\sim Ni1-H2B
 with sigma of 0.02
 C31-C32 \\sim C38-C0
 with sigma of 0.02
 C31-C36 \\sim C38-C2A
 with sigma of 0.02
 C32-C33 \\sim C0-C39
 with sigma of 0.02
 C34-C33 \\sim C40-C39
 with sigma of 0.02
 C34-C35 \\sim C40-C37
 with sigma of 0.02
 C35-C36 \\sim C37-C2A
 with sigma of 0.02
 Br1-C31 \\sim Br4-C38
 with sigma of 0.04
 Br1-C35 \\sim Br4-C37
 with sigma of 0.04
 C30-C32 \\sim C30-C0
 with sigma of 0.04
 C30-C36 \\sim C30-C2A
 with sigma of 0.04
 C31-C33 \\sim C38-C39
 with sigma of 0.04
 C31-C35 \\sim C38-C37
 with sigma of 0.04
 C32-C34 \\sim C0-C40
 with sigma of 0.04
 C32-C36 \\sim C0-C2A
 with sigma of 0.04
 C34-C36 \\sim C40-C2A
 with sigma of 0.04
 C33-C35 \\sim C39-C37
 with sigma of 0.04
 C31-C32 \\sim C36-C35 \\sim C33-C34
 with sigma of 0.1
 C37-C38 \\sim C2A-C0 \\sim C40-C39
 with sigma of 0.1
 Ni1-H1A \\sim Ni1-H1B
 with sigma of 0.02
 Br2-C14 \\sim Br2A-C14A
 with sigma of 0.02
 C13-C18 \\sim C13-C18A
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 Br2-C13 \\sim Br2A-C13
 with sigma of 0.04
 Br2-C15 \\sim Br2A-C15A
 with sigma of 0.04
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 C13-C17 \\sim C13-C17A
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
3. Restrained planarity
 C34, C33, C32, C31, C36, C35
 with sigma of 0.1
4. Rigid bond restraints
 C13, C18, C15, C16, C17, C14A, C15A, C16A, C17A, Br2A, C14, C18A, Br2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. 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(C31) = Uanis(C32) = Uanis(C34) = Uanis(C33) = Uanis(C35) = Uanis(C36) =
Uanis(Br4) = Uanis(C2A) = Uanis(C37) = Uanis(C38) = Uanis(C0) = Uanis(C39) =
Uanis(C40) = Uanis(Br1)
Uanis(Cl2) = Uanis(Cl3)
Uanis(Br2A) = Uanis(C13) = Uanis(C18) = Uanis(C15) = Uanis(C16) = Uanis(C17) =
Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(Br2) = Uanis(C14)
= Uanis(C18A)
6. 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
7. Others
 Sof(Br4)=Sof(C2A)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C0)=Sof(H0)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(H40)=1-FVAR(1)
 Sof(Br1)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C34)=Sof(H34)=Sof(C33)=Sof(H33)=
 Sof(C35)=Sof(H35)=Sof(C36)=FVAR(1)
 Sof(Cl)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(C18A)=Sof(H18A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(Br2A)=1-FVAR(3)
 Sof(Br2)=Sof(C18)=Sof(H18)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=FVAR(3)
 Fixed Sof: Cl3(0.5) Cl2(0.5)
8.a Free rotating group:
 O1(H1A,H1B)
8.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C4(H4), C11(H11), C19(H19), C27(H27), C1(H1), C28(H28),
 C8(H8), C3(H3), C32(H32), C21(H21), C29(H29), C20(H20), C18(H18), C2(H2),
 C10(H10), C9(H9), C15(H15), C34(H34), C33(H33), C16(H16), C35(H35), C17(H17),
 C37(H37), C0(H0), C39(H39), C40(H40), C18A(H18A), C15A(H15A), C16A(H16A),
 C17A(H17A)
;
_olex2_submission_special_instructions 'No special instructions were received'