l- andd-Proline Thiosemicarbazone Conjugates: Coordination Behavior in Solution and the Effect of Copper(II) Coordination on Their Antiproliferative Activity
Miljan N. M. Milunovic; Éva A. Enyedy; Nóra V. Nagy; Tamás Kiss; Robert Trondl; Michael A. Jakupec; Bernhard K. Keppler; Regina Krachler; Ghenadie Novitchi; Vladimir B. Arion; Inorganic Chemistry 51 (2012) 9309–9321; doi:10.1021/ic300967j

data_4330164
_publ_section_title
;
 l- andd-Proline Thiosemicarbazone Conjugates: Coordination Behavior in
 Solution and the Effect of Copper(II) Coordination on Their
 Antiproliferative Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9309
_journal_page_last               9321
_journal_paper_doi               10.1021/ic300967j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C15 H20 Cl Cu N4 O3 S, Cl'
_chemical_formula_sum            'C15 H20 Cl2 Cu N4 O3 S'
_chemical_formula_weight         470.85
_chemical_name_systematic
; 
[Chlorido-(3-methyl-D-prolinium-5-methyl-2-oxido-benzaldehyde-
thiosemicarbazone)copper(II)]chloride 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3130(3)
_cell_length_b                   21.8734(8)
_cell_length_c                   11.7535(5)
_cell_measurement_reflns_used    8861
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.82
_cell_volume                     1854.72(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41236
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.7836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0385P)^2^+0.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                5606
_reflns_number_total             6818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300967j_si_002.cif
_cod_data_source_block           mimi150f
_cod_database_code               4330164