Salicylaldehyde thiosemicarbazone copper complexes: impact of hybridization with estrone on cytotoxicity, solution stability and redox activity
Petrasheuskaya, Tatsiana V.; Kiss, Márton A.; Dömötör, Orsolya; Holczbauer, Tamás; May, Nóra V.; Spengler, Gabriella; Kincses, Annamária; Čipak Gašparović, Ana; Frank, Éva; Enyedy, Éva A.; New Journal of Chemistry 44 (2020) 12154–12168; doi:10.1039/D0NJ01070G

data_7059742
_publ_section_title
;
 Salicylaldehyde thiosemicarbazone copper complexes: impact of
 hybridization with estrone on cytotoxicity, solution stability and redox
 activity
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12154
_journal_page_last               12168
_journal_paper_doi               10.1039/D0NJ01070G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C12 H15 N3 O S'
_chemical_formula_sum            'C12 H15 N3 O S'
_chemical_formula_weight         249.33
_chemical_name_common
'2-((1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylene)hydrazine-1-carbothioamide ''
_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   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.518(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8483(7)
_cell_length_b                   10.5831(7)
_cell_length_c                   13.2516(10)
_cell_measurement_reflns_used    8791
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      68.350
_cell_measurement_theta_min      3.415
_cell_volume                     1211.41(16)
_computing_cell_refinement
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_collection
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      162(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10216
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.206
_diffrn_reflns_theta_min         5.400
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0372P)^2^+1.2143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1878
_reflns_number_total             2196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01070g2.cif
_cod_data_source_block           thnTSC
_cod_depositor_comments
;Adding full bibliography for 7059742--7059743.cif.

 Adding full bibliography for 7059742--7059743.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059742
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72440