A copper complex with a thiazole-modified tridentate ligand: synthesis, structural characterization, and anticancer activity in B16-F10 melanoma cells.
Wang, Bishu; Zhong, Huishan; Huo, Jiawen; Wang, Tao; Wu, Fenglin; Du, Kejie; Feng, Tao; Wang, Jinquan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14079–14092; doi:10.1039/d5dt01235j

data_7719310
_publ_section_title
;
 A copper complex with a thiazole-modified tridentate ligand: synthesis,
 structural characterization, and anticancer activity in B16-F10 melanoma
 cells.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14079
_journal_page_last               14092
_journal_paper_doi               10.1039/d5dt01235j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H11 Br Cl2 Cu N4 S, H2 O'
_chemical_formula_sum            'C18 H13 Br Cl2 Cu N4 O S'
_chemical_formula_weight         547.73
_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             2025-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                69.332(3)
_cell_angle_beta                 89.841(3)
_cell_angle_gamma                83.298(3)
_cell_formula_units_Z            2
_cell_length_a                   7.984(2)
_cell_length_b                   10.929(3)
_cell_length_c                   12.110(4)
_cell_measurement_reflns_used    4787
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.571
_cell_volume                     981.1(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.799
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0321 after correction.
The Ratio of minimum to maximum transmission is 0.7288.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0385P)^2^+0.2424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3582
_reflns_number_total             4364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01235j2.cif
_cod_data_source_block           2303313_0m
_cod_depositor_comments          'Adding full bibliography for 7719310.cif.'
_cod_original_cell_volume        981.2(5)
_cod_database_code               7719310
_shelx_shelxl_version_number     2018/3
_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 Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C14(H14), C15(H15), C19(H19)
;
_shelx_res_checksum              60894
_shelx_hkl_checksum              25079
_olex2_submission_special_instructions 'No special instructions were received'