Crystallographic and computational investigation of a bent-core Schiff base Ni(ii) complex with DNA and protein binding studies
Alia, Kamrun Nahar; Debbarma, Bugra Koknarugmani; Nath, Sourav; Roy, Subhadip; Kennedy, Alan R.; Adhikari, Suman; Kumar, Malavika S.; Das, Avijit Kumar; Begum, Samiyara; Mohiuddin, Golam; RSC Advances 16 (2026) 12547–12557; doi:10.1039/D5RA07894F

data_7251765
_publ_section_title
;
 Crystallographic and computational investigation of a bent-core Schiff
 base Ni(ii) complex with DNA and protein binding studies
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              12547
_journal_page_last               12557
_journal_paper_doi               10.1039/D5RA07894F
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C52 H46 F6 N2 Ni O8'
_chemical_formula_sum            'C52 H46 F6 N2 Ni O8'
_chemical_formula_weight         999.637
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-05-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-08-25 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                68.636(3)
_cell_angle_beta                 87.690(3)
_cell_angle_gamma                77.073(3)
_cell_formula_units_Z            1
_cell_length_a                   6.5661(2)
_cell_length_b                   11.9787(3)
_cell_length_c                   15.7030(6)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.7900
_cell_measurement_theta_min      3.0140
_cell_volume                     1119.92(7)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9865
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9683
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9865
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         69.03
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.91a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       tablet
_exptl_crystal_F_000             516.965
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.4709
_refine_diff_density_min         -0.5556
_refine_diff_density_rms         0.0676
_refine_ls_d_res_high            0.8256
_refine_ls_d_res_low             14.6089
_refine_ls_goodness_of_fit_ref   1.0437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.0307
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          -0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.8466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3473
_reflns_number_total             4098
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ra07894f2.cif
_cod_data_source_block           SASO_504_try4
_cod_database_code               7251765
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'