Copper(II) complexes of hybrid hydroxyquinoline-thiosemicarbazone ligands: GSK3β inhibition due to intracellular delivery of copper.
Hickey, James L.; Crouch, Peter J.; Mey, Sithorn; Caragounis, Aphrodite; White, Jonathan M.; White, Anthony R.; Donnelly, Paul S.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1338–1347; doi:10.1039/c0dt01176b

data_7014800
_publ_section_title
;
 Copper(II) complexes of hybrid hydroxyquinoline-thiosemicarbazone
 ligands: GSK3\b inhibition due to intracellular delivery of copper.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1338
_journal_page_last               1347
_journal_paper_doi               10.1039/c0dt01176b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C13 H14 Cu N4 O2 S'
_chemical_formula_weight         353.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.711(9)
_cell_angle_beta                 90.001(8)
_cell_angle_gamma                111.220(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9196(7)
_cell_length_b                   9.5097(10)
_cell_length_c                   10.0744(11)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.3400
_cell_measurement_theta_min      4.3873
_cell_volume                     706.93(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4732
_diffrn_reflns_theta_full        73.50
_diffrn_reflns_theta_max         73.50
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.2006
_exptl_crystal_size_mid          0.1135
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+1.1077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                2185
_reflns_number_total             2735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01176B.TXT
_cod_data_source_block           jmwpd139a
_cod_original_cell_volume        706.93(12)
_cod_database_code               7014800