Square planar mononuclear Ni(ii) complexes of functionalized 2,2′:6′,2′′-terpyridines: BSA/DNA binding and anticancer activity
Panicker, Rakesh R.; John, Martin Luther; N., Daphne Morrison; Yogendra Varma, Pralayakaveri; S., Dharani; Pandya, Chayan; Anand, A. S. Vijai; Mondal, Joydip; Sivaramakrishna, Akella; New Journal of Chemistry 49 (2025) 5883–5900; doi:10.1039/D4NJ03874F

data_7063699
_publ_section_title
;
 Square planar mononuclear Ni(ii) complexes of functionalized
 2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridines: BSA/DNA binding and
 anticancer activity
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5883
_journal_page_last               5900
_journal_paper_doi               10.1039/D4NJ03874F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C28 H22 Cl2 N3 Ni O4 S, Cl'
_chemical_formula_sum            'C28 H22 Cl3 N3 Ni O4 S'
_chemical_formula_weight         661.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.652(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4934(11)
_cell_length_b                   26.809(4)
_cell_length_c                   14.499(2)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.68
_cell_volume                     2909.6(7)
_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      300.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36563
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.070
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8027.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+5.4772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4124
_reflns_number_total             5934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03874f2.cif
_cod_data_source_block           dm6
_cod_depositor_comments
'Adding full bibliography for 7063699--7063700.cif.'
_cod_original_cell_volume        2909.7(7)
_cod_database_code               7063699
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Restrained distances
 O1-Ni1 = O1-C29
 1.42 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C19(H19), C1(H1), C20(H20), C4(H4), C26(H26), C22(H22),
 C27(H27), C12(H12), C3(H3), C2(H2), C14(H14), C15(H15), C13(H13), C21(H21)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              56504
_olex2_submission_special_instructions 'No special instructions were received'