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_7015298
_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            'C27.5 H22 Br1.5 N4 O10.5 Re1.5'
_chemical_formula_weight         975.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.128(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3723(10)
_cell_length_b                   17.5236(14)
_cell_length_c                   14.8402(12)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.33
_cell_volume                     2980.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    8.173
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+5.2846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                6679
_reflns_number_total             8033
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt01458c.txt
_cod_data_source_block           co380
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27.50 H22 Br1.50 N4 O10.50 Re1.50'
_cod_database_code               7015298