Synthesis, characterisation and evaluation of a novel copper-64 complex with selective uptake in EMT-6 cells under hypoxic conditions.
Knight, James C.; Wuest, Melinda; Saad, Fawaz A.; Wang, Monica; Chapman, David W.; Jans, Hans-Soenke; Lapi, Suzanne E.; Kariuki, Benson M.; Amoroso, Angelo J.; Wuest, Frank; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12005–12014; doi:10.1039/c3dt50960e

data_7023191
_publ_section_title
;
 Synthesis, characterisation and evaluation of a novel copper-64 complex
 with selective uptake in EMT-6 cells under hypoxic conditions.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12005
_journal_page_last               12014
_journal_paper_doi               10.1039/c3dt50960e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C26 H24 Cu N6 O1 S, 2(Cl O4), H2 O, C2 H3 N '
_chemical_formula_sum            'C28 H29 Cl2 Cu N7 O10 S'
_chemical_formula_weight         790.08
_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                96.995(5)
_cell_angle_beta                 90.820(4)
_cell_angle_gamma                110.356(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0397(9)
_cell_length_b                   12.7362(9)
_cell_length_c                   13.7012(10)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.50
_cell_volume                     1627.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10702
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0881
_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^)+(0.0770P)^2^+6.7239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                4679
_reflns_number_total             7343
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50960e.txt
_cod_data_source_block           aja0951b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023191