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_4103453
_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            'C31 H30 Cl Ga N6 O13'
_chemical_formula_weight         799.78
_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                 98.966(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.317(2)
_cell_length_b                   14.0298(17)
_cell_length_c                   24.060(3)
_cell_measurement_reflns_used    4408
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.25
_cell_volume                     6774.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker DUO 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9225
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.014
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         9225
_refine_ls_number_restraints     1380
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                5746
_reflns_number_total             9225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106399h_si_003.cif
_cod_data_source_block           co365
_cod_original_cell_volume        6774.4(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103453