One to chelate them all: investigation of a versatile, bifunctional chelator for (64)Cu, (99m)Tc, Re and Co.
Boros, Eszter; Lin, Yi-Heng Scott; Ferreira, Cara L.; Patrick, Brian O.; Häfeli, Urs O; Adam, Michael J.; Orvig, Chris; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6253–6259; doi:10.1039/c0dt01458c

data_7015297
_publ_section_title
;
 One to chelate them all: investigation of a versatile, bifunctional
 chelator for (64)Cu, (99m)Tc, Re and Co.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6253
_journal_page_last               6259
_journal_paper_doi               10.1039/c0dt01458c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C21 H18 Cu N4 O7'
_chemical_formula_weight         501.93
_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                77.781(4)
_cell_angle_beta                 79.755(5)
_cell_angle_gamma                65.266(4)
_cell_formula_units_Z            2
_cell_length_a                   7.143(2)
_cell_length_b                   8.335(2)
_cell_length_c                   18.901(5)
_cell_measurement_reflns_used    2100
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.22
_cell_volume                     993.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker DUO APEX II'
_diffrn_measurement_method       'area detextor'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6204
_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+13.9723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                1849
_reflns_number_total             2560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01458c.txt
_cod_data_source_block           co363
_cod_original_cell_volume        993.9(5)
_cod_database_code               7015297