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_7059743
_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 H14 Cl Cu N3 O S'
_chemical_formula_sum            'C12 H14 Cl Cu N3 O S'
_chemical_formula_weight         347.31
_chemical_name_systematic
chloro-(2-((1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylene)hydrazine-1-carbothioamide)-copper(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3620(7)
_cell_length_b                   9.1718(5)
_cell_length_c                   24.3156(13)
_cell_measurement_reflns_used    21937
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      68.64
_cell_measurement_theta_min      3.575
_cell_volume                     2756.9(3)
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.2023
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37412
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.636
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    5.395
_exptl_absorpt_correction_T_max  0.966832
_exptl_absorpt_correction_T_min  0.881749
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+24.3840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.2774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1876
_reflns_number_total             2513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01070g2.cif
_cod_data_source_block           '[Cu(thn-TSCH-1)(Cl)]'
_cod_depositor_comments
;Adding full bibliography for 7059742--7059743.cif.

 Adding full bibliography for 7059742--7059743.cif.
;
_cod_database_code               7059743
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.774
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C11(H11)
2.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              3839