Copper(ii) thiosemicarbazone complexes induce marked ROS accumulation and promote nrf2-mediated antioxidant response in highly resistant breast cancer cells.
Sîrbu, Angela; Palamarciuc, Oleg; Babak, Maria V.; Lim, Jia Min; Ohui, Kateryna; Enyedy, Eva A.; Shova, Sergiu; Darvasiová, Denisa; Rapta, Peter; Ang, Wee Han; Arion, Vladimir B.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3833–3847; doi:10.1039/c7dt00283a

data_7042280
_publ_section_title
;
 Copper(ii) thiosemicarbazone complexes induce marked ROS accumulation and
 promote nrf2-mediated antioxidant response in highly resistant breast
 cancer cells.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3833
_journal_page_last               3847
_journal_paper_doi               10.1039/c7dt00283a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C16 H20 Cu2 N6 O11 S4'
_chemical_formula_sum            'C16 H20 Cu2 N6 O11 S4'
_chemical_formula_weight         727.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.219(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5205(8)
_cell_length_b                   11.0919(6)
_cell_length_c                   16.2446(9)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      133
_cell_measurement_theta_min      10
_cell_volume                     2421.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9210
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         4.837
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  100
_diffrn_standards_number         20
_exptl_absorpt_coefficient_mu    6.054
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0464P)^2^+1.7015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3697
_reflns_number_total             4226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00283a1.cif
_cod_data_source_block           sample_11
_cod_depositor_comments
'Adding full bibliography for 7042280--7042281.cif.'
_cod_database_code               7042280
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1WA(H1WA,H1WB), O1WB(H1WC,H1WD), O2WB(H2WA,H2WB), N2A(H2A), N2B(H2B),
 N3A(H3AA,H3AB), N3B(H3BA,H3BB)
2.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'