New Iminodiacetate-Thiosemicarbazone Hybrids and Their Copper(II) Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High Antiproliferative Activity.
Zaltariov, Mirela F.; Hammerstad, Marta; Arabshahi, Homayon J.; Jovanović, Katarina; Richter, Klaus W.; Cazacu, Maria; Shova, Sergiu; Balan, Mihaela; Andersen, Niels H.; Radulović, Siniša; Reynisson, Jóhannes; Andersson, K. Kristoffer; Arion, Vladimir B.; Inorganic chemistry 56 (2017) 3532–3549; doi:10.1021/acs.inorgchem.6b03178

data_4345321
_publ_section_title
;
 New Iminodiacetate-Thiosemicarbazone Hybrids and Their Copper(II)
 Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High
 Antiproliferative Activity.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3532
_journal_page_last               3549
_journal_paper_doi               10.1021/acs.inorgchem.6b03178
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C16 H21 Cl3 Cu2 N4 O5 S, C H4 O'
_chemical_formula_sum            'C17 H25 Cl3 Cu2 N4 O6 S'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           'C -2yc'
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_symmetry_space_group_name_Hall  'C -2yc'
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_cell_angle_beta                 107.186(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.930
_cell_measurement_theta_min      2.496
_cell_volume                     2588.5(3)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.997
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0292
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine-focus sealed tube'
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;
 Flack x determined using 2188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4735
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0326P)^2^+12.9519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4576
_reflns_number_total             4735
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_cod_depositor_comments
'Adding full bibliography for 4345315--4345326.cif.'
_cod_database_code               4345321
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.891
_shelxl_version_number           2014-3
_shelx_res_checksum              65045
_shelx_hkl_checksum              55838