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_7063700
_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         'C26 H16 Cl N3 O2 S'
_chemical_formula_sum            'C26 H16 Cl N3 O2 S'
_chemical_formula_weight         469.93
_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             2024-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.239(10)
_cell_angle_beta                 102.378(10)
_cell_angle_gamma                99.049(10)
_cell_formula_units_Z            2
_cell_length_a                   8.238(2)
_cell_length_b                   10.517(3)
_cell_length_c                   13.479(4)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.34
_cell_volume                     1114.1(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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49070
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         2.337
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1411 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.9331.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0304P)^2^+0.4260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3802
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03874f2.cif
_cod_data_source_block           rak_dm_6_150223_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063699--7063700.cif.'
_cod_database_code               7063700
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.917
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X)
;
_shelx_res_checksum              50194
_olex2_submission_special_instructions 'No special instructions were received'