Water-soluble copper(II) complexes with 4,5-dichloro-isothiazole-3-carboxylic acid and heterocyclic N-donor ligands: Synthesis, crystal structures, cytotoxicity, and DNA binding study
Eremina, Julia A.; Lider, Elizaveta V.; Sukhikh, Taisiya S.; Klyushova, Lyubov S.; Perepechaeva, Maria L.; Sheven', Dmitriy G.; Berezin, Alexey S.; Grishanova, Alevtina Y.; Potkin, Vladimir I.; Inorganica Chimica Acta 510 (2020) 119778–; doi:10.1016/j.ica.2020.119778

data_1564423
_publ_section_title
;
 Water-soluble copper(II) complexes with
 4,5-dichloro-isothiazole-3-carboxylic acid and heterocyclic N-donor
 ligands: Synthesis, crystal structures, cytotoxicity, and DNA binding
 study
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119778
_journal_paper_doi               10.1016/j.ica.2020.119778
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C20 H10 Cl4 Cu N4 O5 S2'
_chemical_formula_sum            'C20 H10 Cl4 Cu N4 O5 S2'
_chemical_formula_weight         655.78
_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     dual
_cell_angle_alpha                74.098(2)
_cell_angle_beta                 87.919(2)
_cell_angle_gamma                76.745(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0973(4)
_cell_length_b                   9.3869(5)
_cell_length_c                   16.2056(7)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.32
_cell_volume                     1152.60(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9603
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.801
_diffrn_reflns_theta_min         2.317
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0504 before and 0.0324 after correction. The Ratio of minimum to maximum transmission is 0.8464. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0255P)^2^+0.8728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4019
_reflns_number_total             4396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           elt20
_cod_original_cell_volume        1152.61(10)
_cod_database_code               1564423
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.598
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C31(H31), C40(H40), C30(H30), C33(H33), C32(H32), C38(H38), C39(H39)
;
_shelx_res_checksum              58225
_shelx_hkl_checksum              1631
_olex2_submission_special_instructions 'No special instructions were received'