Physical properties and cytotoxicity of Cu(ii) and Zn(ii) complexes with a TMS-substituted indolo[2,3-c]quinoline-derived Schiff base
Wittmann, Christopher; Besleaga, Iuliana; Mahmoudi, Soheil; Palamarciuc, Oleg; Balan-Porcarasu, Mihaela; Dascalu, Mihaela; Shova, Sergiu; Cazacu, Maria; Kiricsi, Mónika; Igaz, Nóra; Dömötör, Orsolya; Enyedy, Eva A.; Dvoranová, Dana; Rapta, Peter; Arion, Vladimir B.; Dalton Transactions 54 (2025) 7882–7898; doi:10.1039/D5DT00314H

data_7718477
_publ_section_title
;
 Physical properties and cytotoxicity of Cu(ii) and Zn(ii) complexes with
 a TMS-substituted indolo[2,3-c]quinoline-derived Schiff base
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              7882
_journal_page_last               7898
_journal_paper_doi               10.1039/D5DT00314H
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C25 H25 Cl2 Cu N5 Si'
_chemical_formula_weight         558.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-04-26
_audit_creation_method
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.735(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1421(7)
_cell_length_b                   14.3009(7)
_cell_length_c                   14.7259(9)
_cell_measurement_reflns_used    32540
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      3.17
_cell_volume                     2758.2(3)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
'  X-Area Integrate 2.5.3.0 (STOE, 2021)  X-Area LANA 2.7.5.0 (STOE, 2022)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 2043 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_unetI/netI     0.1315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34173
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.776
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.7941
_exptl_absorpt_correction_T_min  0.0004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin square plate'
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          0.600
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     2726
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0854
_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^)+(0.1744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2770
_reflns_d_resolution_high        0.799
_reflns_d_resolution_low         7.338
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                3151
_reflns_number_total             5633
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d5dt00314h2.cif
_cod_data_source_block           RINO6_a
_cod_depositor_comments
'Adding full bibliography for 7718475--7718477.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718477
_stoe_evaluation_lana_table
;----------------------------------------------------------------------------
2Theta           7.5   12.9   18.3   23.7   29.1   34.5   39.9   45.3   50.7
<Resolution>    4.85   3.05   2.20   1.73   1.42   1.20   1.04   0.92   0.83
N(total)         605   2129   4437   6144   4869   5283   5696   6090   5392
<Redundancy>     8.5   13.3   15.7   14.1    7.6    6.2    5.3    4.6    3.9
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0   99.9   99.7
<I/sigma>       30.1   33.2   20.4   15.1    7.0    4.6    2.9    1.6    0.9
R(int)         0.174  0.107  0.110  0.109  0.117  0.139  0.176  0.234  0.335
;
_stoe_evaluation_lana_mean_redundancy 6.4
_stoe_evaluation_lana_completeness 99.9
_stoe_evaluation_lana_number_refls_written 37697
_stoe_evaluation_lana_number_refls_unique 5890
_stoe_evaluation_lana_number_refls_after_or 37697
_stoe_evaluation_lana_number_refls_outliers 2948
_stoe_evaluation_lana_number_refls_total 40645
_stoe_evaluation_lana_max_2theta_desired 52.8
_stoe_evaluation_lana_max_2theta_available 61.7
_stoe_evaluation_lana_or_c4      1.0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c1      0.050
_stoe_evaluation_lana_bos_l_odd_max 3
_stoe_evaluation_lana_bos_l_even_max 6
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_integration_ems 0.030
_stoe_evaluation_integration_b   1.0
_stoe_evaluation_integration_a   11.5
_stoe_measurement_total_exposure_time '8.5 h'
_stoe_measurement_mean_exposure_per_frame '15.0 s'
_stoe_measurement_max_exposure_per_frame '15.0 s'
_stoe_measurement_min_exposure_per_frame '15.0 s'
_stoe_measurement_total_frame_number 2043
_stoe_measurement_total_run_number 26
_stoe_measurement_tube_power     '49.8 W'
_stoe_measurement_identifier     RINO6
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_size_y            '3.8 cm'
_stoe_detector_size_x            '7.7 cm'
_audit_contact_author            'J. Richter'
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.979
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              64790
_shelx_hkl_checksum              7620