Engineering Ru(ii) Schiff base complexes as biofunctional materials: cytotoxic and cell imaging perspectives
Bhunya, Debasis; Datta, Riya; Maity, Swapan; Sahoo, Subhasish; Samanta, Bidhan Chandra; New Journal of Chemistry 50 (2026) 5266–5276; doi:10.1039/D6NJ00553E

data_7064297
_publ_section_title
;
 Engineering Ru(ii) Schiff base complexes as biofunctional materials:
 cytotoxic and cell imaging perspectives
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5266
_journal_page_last               5276
_journal_paper_doi               10.1039/D6NJ00553E
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C22 H27 Br Cl N4 Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C24 H30 Br Cl F6 N5 P Ru'
_chemical_formula_weight         749.93
_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             2025-08-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                82.4500(10)
_cell_angle_beta                 80.0770(10)
_cell_angle_gamma                88.3190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9287(2)
_cell_length_b                   11.2711(2)
_cell_length_c                   13.6153(2)
_cell_measurement_reflns_used    12768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5240
_cell_measurement_theta_min      2.0770
_cell_volume                     1487.81(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     34.00  69.00   0.50   44.35    --   10.00  77.00  90.00   70
  2  \w    -21.00  28.00   0.50   44.35    --   10.00 -77.00-180.00   98
  3  \w    -17.00  24.00   0.50   44.35    --   10.00  82.00-150.00   82
  4  \w    -16.00  27.00   0.50   44.35    --   10.00  82.00 -90.00   86
  5  \w    -17.00  97.00   0.50   44.35    --   10.00  82.00  30.00  228
  6  \w    -13.00  23.00   0.50   44.35    --   10.00  77.00  90.00   72
  7  \w    -13.00  88.00   0.50   44.35    --   10.00  77.00 -30.00  202
  8  \w     -3.00  40.00   0.50   44.35    --   10.00  82.00  90.00   86
  9  \w    -61.00 -33.00   0.50   44.35    --   10.00 -77.00-180.00   56
 10  \w    -34.00   9.00   0.50   44.35    --  -10.20 -82.00  30.00   86
 11  \w   -100.00 -61.00   0.50   44.35    --  -10.20 -82.00  30.00   78
 12  \w     -2.00  42.00   0.50   44.35    --  -10.20  77.00-150.00   88
 13  \w    -10.00  15.00   0.50   44.35    --  -10.20 -82.00-180.00   50
 14  \w    -90.00 -19.00   0.50   44.35    --  -10.20 -77.00 120.00  142
 15  \w    -50.00  79.00   0.50   44.35    --  -10.20 -19.00 150.00  258
 16  \w   -100.00 -69.00   0.50   44.35    --  -10.20 -19.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0454264000
_diffrn_orient_matrix_UB_12      0.0496991000
_diffrn_orient_matrix_UB_13      0.0023049000
_diffrn_orient_matrix_UB_21      0.0129502000
_diffrn_orient_matrix_UB_22      0.0059728000
_diffrn_orient_matrix_UB_23      0.0487407000
_diffrn_orient_matrix_UB_31      0.0550347000
_diffrn_orient_matrix_UB_32      0.0390433000
_diffrn_orient_matrix_UB_33      -0.0215153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.085
_diffrn_reflns_theta_min         1.823
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0949P)^2^+1.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5208
_reflns_number_total             6187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00553e2.cif
_cod_data_source_block           db-10_05082025
_cod_depositor_comments          'Adding full bibliography for 7064297.cif.'
_cod_database_code               7064297
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Cl Br Ru'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00D), C00J(H00E,H00H), C00O(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00I(H00I),
 C00L(H00L), C00N(H00N), C00S(H00S), C00Z(H00Z), C013(H013)
2.d Idealised Me refined as rotating group:
 C00U(H00O,H00P,H00Q), C00V(H00R,H00T,H00U), C010(H01A,H01B,H01C), C012(H01D,
 H01E,H01F)
;
_shelx_res_checksum              25200
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.404
_oxdiff_exptl_absorpt_empirical_full_min 0.486