Structural characterization of new zinc(ii) complexes with N2O2 chelating thiosemicarbazidato ligands; investigation of the relationship between their DNA interaction and in vitro antiproliferative activity towards human cancer cells
Kaya, Büşra; Yılmaz, Zehra Kübra; Şahin, Onur; Aslim, Belma; Ülküseven, Bahri; New Journal of Chemistry 44 (2020) 9313–9320; doi:10.1039/D0NJ02149K

data_7059612
_publ_section_title
;
 Structural characterization of new zinc(ii) complexes with N2O2 chelating
 thiosemicarbazidato ligands; investigation of the relationship between
 their DNA interaction and in vitro antiproliferative activity towards
 human cancer cells
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9313
_journal_page_last               9320
_journal_paper_doi               10.1039/D0NJ02149K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C34 H24 F6 N6 O4 S4 Zn2'
_chemical_formula_sum            'C34 H24 F6 N6 O4 S4 Zn2'
_chemical_formula_weight         953.653
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-05-07
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.04.27 svn.r7e0b91c7 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.359(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1261(9)
_cell_length_b                   7.7839(4)
_cell_length_c                   18.0397(11)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.87
_cell_volume                     1882.62(19)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.9967
_diffrn_reflns_Laue_measured_fraction_max 0.9967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32081
_diffrn_reflns_point_group_measured_fraction_full 0.9967
_diffrn_reflns_point_group_measured_fraction_max 0.9967
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       prism
_exptl_crystal_F_000             962.814
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.9323
_refine_diff_density_min         -1.2129
_refine_diff_density_rms         0.2291
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.0860
_refine_ls_goodness_of_fit_ref   1.1225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.1159
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.2862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -16
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -10
_reflns_number_gt                2809
_reflns_number_total             3307
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj02149k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059612.cif.

 Adding full bibliography for 7059612.cif.
;
_cod_database_code               7059612
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2-C14 \\sim S2A-C14
 with sigma of 0.02
 C14-C17 \\sim C14-C17A
 with sigma of 0.04
 S2-C17 \\sim S2A-C17A
 with sigma of 0.02
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 S2-C16 \\sim S2A-C16A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S2A \\sim C17A \\sim C16A \\sim C15A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S2A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(S2)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C12(H12), C5(H5), C15(H15), C3(H3), C4(H4), C16(H16),
 C17(H17), C15A(H15A), C16A(H16A), C17A(H17A)
6.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;