Synthesis, crystal structures, DNA interactions, and antitumor activity of two new dinuclear copper(ii) complexes with thiazole ligand
Zeng, Zhenfang; Cai, Jiehui; Li, Fuyan; Weng, Yanying; Huang, Qiuping; Yang, Honglan; Huang, Qiuchan; Wei, Youhuan; RSC Advances 11 (2021) 40040–40050; doi:10.1039/D1RA05798G

data_7244081
_publ_section_title
;
 Synthesis, crystal structures, DNA interactions, and antitumor activity
 of two new dinuclear copper(ii) complexes with thiazole ligand
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              40040
_journal_page_last               40050
_journal_paper_doi               10.1039/D1RA05798G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C44 H28 Cl4 Cu2 N8 O18 S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H42 Cl4 Cu2 N10 O20 S2'
_chemical_formula_weight         1435.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-05-30 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                66.295(2)
_cell_angle_beta                 81.685(2)
_cell_angle_gamma                82.1040(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7361(2)
_cell_length_b                   12.0568(2)
_cell_length_c                   12.4567(2)
_cell_measurement_reflns_used    14071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9890
_cell_measurement_theta_min      1.8630
_cell_volume                     1455.27(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                4578
_reflns_number_total             5121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra05798g2.cif
_cod_data_source_block           nzf-48-100k
_cod_original_cell_volume        1455.27(4)
_cod_database_code               7244081