Mixed Ligand Copper(II)-Diimine Complexes of 2-Formylpyridine-N4-Phenylthiosemicarbazone: Diimine Co-ligands Tune the in Vitro Nanomolar Cytotoxicity
Kartikeyan, Radhakrishnan; Murugan, Dhanashree; Ajaykamal, Tamilarasan; Varadhan, Manikandan; Rangasamy, Loganathan; Velusamy, Marappan; Palaniandavar, Mallayan; Venugopal, Rajendiran; Dalton Transactions  (2023) –; doi:10.1039/D3DT00213F

data_7713147
_publ_section_title
;
 Mixed Ligand Copper(II)-Diimine Complexes of
 2-Formylpyridine-N4-Phenylthiosemicarbazone: Diimine Co-ligands Tune the
 in Vitro Nanomolar Cytotoxicity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00213F
_journal_year                    2023
_chemical_formula_sum            'C23 H19 Br0 Cl Cu N6 O4 S'
_chemical_formula_weight         574.49
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.208(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8891(6)
_cell_length_b                   20.2464(14)
_cell_length_c                   13.0252(9)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.738
_cell_measurement_theta_min      1.867
_cell_volume                     2330.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            95741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.738
_diffrn_reflns_theta_min         1.867
_exptl_absorpt_coefficient_mu    1.187
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+2.4693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4734
_reflns_number_total             6001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00213f2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713147
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              29035
_shelx_hkl_checksum              67874