An Unusual Dimeric Structure of a Cu(I) Bis(thiosemicarbazone) Complex: Implications for the Mechanism of Hypoxic Selectivity of the Cu(II) Derivatives
Andrew R. Cowley; Jonathan R. Dilworth; Paul S. Donnelly; Elena Labisbal; Antonio Sousa; Journal of the American Chemical Society 124 (2002) 5270–5271; doi:10.1021/ja012668z

data_4114796
_publ_section_title
;
 An Unusual Dimeric Structure of a Cu(I) Bis(thiosemicarbazone) Complex:
 Implications for the Mechanism of Hypoxic Selectivity of the Cu(II)
 Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5270
_journal_page_last               5271
_journal_paper_doi               10.1021/ja012668z
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C8 H14 Cu1 N6 S2 '
_chemical_formula_sum            'C8 H14 Cu N6 S2'
_chemical_formula_weight         321.90
_chemical_name_systematic
;                                                                          
?                                                                          
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             01-12-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.591(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3084(4)
_cell_length_b                   12.9874(5)
_cell_length_c                   8.2414(3)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1317.35(8)
_computing_cell_refinement
;                                                                          
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                       
;
_computing_data_collection
;                                                                          
KappaCCD software 'Collect' (Nonius, 2000)                                 
;
_computing_data_reduction
;                                                                          
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                       
;
_computing_publication_material
;                                                                          
CRYSTALS (Watkin et al, 2001)                                              
;
_computing_structure_refinement
;                                                                          
CRYSTALS (Watkin et al, 2001)                                              
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;                                                                          
Nonius KappaCCD                                                            
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5344
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.18
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             661.905
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9880
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1259
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002518
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 1.74    0.712E-01 1.09    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0298
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1259
_reflns_number_total             1576
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ja012668z_1.cif
_cod_data_source_block           Cu(II)_thiosemicarbazone
_cod_original_cell_volume        1317.4
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C8 H14 Cu1 N6 S2 '
_cod_database_code               4114796