A hemilabile 2-(2′-pyridyl)-imidazole based nickel(ii) complex: proton-coupled-electron-transfer, bactericidal and cytotoxicity studies
Paramanik, Krishnendu; Bandopadhyay, Nilaj; Debnath, Rakesh; Roy, Suvojit; Kotakonda, Muddukrishnaiah; Adak, Mrinal Kanti; Biswas, Bhaskar; Sankar Das, Hari; New Journal of Chemistry 46 (2022) 17517–17526; doi:10.1039/D2NJ03063B

data_7061775
_publ_section_title
;
 A hemilabile 2-(2&#x2032;-pyridyl)-imidazole based nickel(ii) complex:
 proton-coupled-electron-transfer, bactericidal and cytotoxicity studies
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17517
_journal_page_last               17526
_journal_paper_doi               10.1039/D2NJ03063B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C8 H7 Cl N3 Ni0.5, 0.5(O)'
_chemical_formula_sum            'C8 H7 Cl N3 Ni0.5 O0.5'
_chemical_formula_weight         217.97
_chemical_name_systematic        C8H7ClN3Ni0.5O0.5
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-08-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-10 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.07(6)
_cell_length_b                   15.98(11)
_cell_length_c                   12.33(9)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.5750
_cell_measurement_theta_min      2.9910
_cell_volume                     1787(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14443
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51021
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                1056
_reflns_number_total             2022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj03063b2.cif
_cod_data_source_block           hd_2_2_0m_a
_cod_depositor_comments          'Adding full bibliography for 7061775.cif.'
_cod_original_cell_volume        1786(21)
_cod_original_formula_sum        'C8 H7 Cl N3 Ni0.50 O0.50'
_cod_database_code               7061775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C8(H8), C1(H1), C7(H7), C2(H2), C3(H3A), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'