Synthesis, crystal structures, anticancer activities and molecular docking studies of novel thiazolidinone Cu(II) and Fe(III) complexes targeting lysosomes: special emphasis on their binding to DNA/BSA
Shao, Jia; Zhang, Qiang; Wei, Jing; Yuchi, Zhiguang; Cao, Peng; Li, Shao-Qing; Wang, Shan; Xu, Jing-Yuan; Yang, Shuang; Zhang, Yi; Wei, Jinxia; Tian, Jin-Lei; Dalton Transactions  (2021) –; doi:10.1039/D1DT02180J

data_7708041
_publ_section_title
;
 Synthesis, crystal structures, anticancer activities and molecular
 docking studies of novel thiazolidinone Cu(II) and Fe(III) complexes
 targeting lysosomes: special emphasis on their binding to DNA/BSA
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02180J
_journal_year                    2021
_chemical_formula_moiety
'C20 H22 Cl Cu N10 O2 S2, Cl, H2 O, [+ solvents]'
_chemical_formula_sum            'C20 H24 Cl2 Cu N10 O3 S2'
_chemical_formula_weight         651.05
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                75.57(3)
_cell_angle_beta                 80.72(3)
_cell_angle_gamma                78.17(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8000(16)
_cell_length_b                   11.885(2)
_cell_length_c                   15.900(3)
_cell_measurement_reflns_used    3404
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.8
_cell_volume                     1387.7(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11798
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.256
_diffrn_reflns_theta_min         1.331
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0865
_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^)+(0.0980P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2435
_reflns_number_total             4958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02180j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1387.7(6)
_cod_database_code               7708041
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1.a Free rotating group:
 O00I(H00G,H00H)
1.b Secondary CH2 refined with riding coordinates:
 C00Y(H00E,H00F), C012(H01G,H01H)
1.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W)
1.d X=CH2 refined with riding coordinates:
 N00C(H00A,H00B), N00F(H00C,H00D)
1.e Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'