Acyclic Chelate with Ideal Properties for 68Ga PET Imaging Agent Elaboration
Eszter Boros; Cara L. Ferreira; Jacqueline F. Cawthray; Eric W. Price; Brian O. Patrick; Dennis W. Wester; Michael J. Adam; Chris Orvig; Journal of the American Chemical Society 132 (2010) 15726–15733; doi:10.1021/ja106399h

data_4103452
_publ_section_title
;
 Acyclic Chelate with Ideal Properties for 68Ga PET Imaging Agent
 Elaboration
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15726
_journal_page_last               15733
_journal_paper_doi               10.1021/ja106399h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C16 H16 Cl Ga N4 O8'
_chemical_formula_weight         497.50
_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                87.389(7)
_cell_angle_beta                 77.692(8)
_cell_angle_gamma                85.503(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8880(12)
_cell_length_b                   8.9681(12)
_cell_length_c                   13.264(2)
_cell_measurement_reflns_used    8760
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.28
_cell_volume                     913.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15296
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0489P)^2^+0.2860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                4134
_reflns_number_total             4391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106399h_si_002.cif
_cod_data_source_block           co357
_cod_database_code               4103452