Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as Potential Putative Binders against SARS Cov-2 M pro
Maniyampara, Pramod Kumar; M, BHAGIYALAKSHMI; Kurup, Prathapachandra M. R.; Potti, Manoj Easwaran; Damodaran, Krishna K.; Maheswaran , Sithambaresan; Hussain, Firasat; CrystEngComm  (2025) –; doi:10.1039/D5CE00875A

data_7251345
_publ_section_title
;
 Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as
 Potential Putative Binders against SARS Cov-2 M pro
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00875A
_journal_year                    2025
_chemical_formula_moiety
'C38 H27 Br2 N6 Ni O2, C38 H26 Br2 N6 Ni O2, Br, H2 O'
_chemical_formula_sum            'C76 H55 Br5 N12 Ni2 O5'
_chemical_formula_weight         1733.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-22 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.199(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6985(11)
_cell_length_b                   21.9295(18)
_cell_length_c                   14.1729(13)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      3.012
_cell_volume                     3491.6(5)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            77059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.462
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       Block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.107(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         15140
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0308P)^2^+0.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                11878
_reflns_number_total             15389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00875a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7251345
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.230
_shelx_estimated_absorpt_t_max   0.607
_shelx_res_checksum              54362