Isolation of potassium salt of oxadiazole-2-thione and In Vitro Anticancer Activities of its Cu(II) and Zn(II) complexes against MDA-MB-231 human breast carcinoma cells
Gond, M. K.; Rai, Nilesh; Chandra, Brijesh; Gautam, Vibhav; Garai, Somenath; Butcher, R. J.; Bharty, Manoj K.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01388J

data_7713240
_publ_section_title
;
 Isolation of potassium salt of oxadiazole-2-thione and In Vitro
 Anticancer Activities of its Cu(II) and Zn(II) complexes against
 MDA-MB-231 human breast carcinoma cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01388J
_journal_year                    2023
_chemical_formula_sum            'C18 H24 Cu N10 O2 S2'
_chemical_formula_weight         540.13
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.208(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9088(14)
_cell_length_b                   10.2087(9)
_cell_length_c                   11.9734(14)
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      25.347
_cell_measurement_theta_min      3.287
_cell_volume                     1216.2(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10634
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.348
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.287
_exptl_absorpt_coefficient_mu    1.106
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0707P)^2^+0.7166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2007
_reflns_number_total             2208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01388j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713240
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20272