Amino Acid Based Gallium-68 Chelators Capable of Radiolabeling at Neutral pH
Price, Thomas W.; Gallo, Juan; Kubicek, Vojtech; Bohmova, Zuzana; Prior, Timothy J.; Greenman, John; Hermann, Petr; Stasiuk, Graeme J.; Dalton Transactions  (2017) –; doi:10.1039/C7DT03398B

data_7044784
_publ_section_title
;
 Amino Acid Based Gallium-68 Chelators Capable of Radiolabeling at Neutral
 pH
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03398B
_journal_year                    2017
_chemical_formula_moiety
;
     C19 H17 Ga N3 O9, 3(H2 O) +[0.5H2O identified by squeeze] 
;
_chemical_formula_sum            'C19 H23 Ga N3 O12'
_chemical_formula_weight         555.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-31 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7850(12)
_cell_length_b                   30.2224(18)
_cell_length_c                   7.2085(6)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0532
_cell_measurement_theta_min      3.5026
_cell_volume                     4528.2(5)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.4.2-g92ff257-release   
;
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.4.2-g92ff257-release
pointless (Evans, P., 2006)
XIA2 0.5.170-g7abc92b-dials-1.4 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  '3-circle diffractometer'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.2109
_diffrn_reflns_av_unetI/netI     0.2288
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            12211
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.835
_diffrn_reflns_theta_min         1.152
_diffrn_source                   'Diamond beam line I19'
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.99474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.027: AIMLESS, version 0.5.31 : 12/12/16
Scaling & analysis of unmerged intensities, absorption correction using 
spherical harmonics
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       needle
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2286
_reflns_number_total             4251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03398b2.cif
_cod_data_source_block           Ga_Dpaa_ga
_cod_database_code               7044784
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              35244
_shelx_fab_checksum              33676