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_7044786
_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
;
C16 H14 Ga N3 O7, 3(H2 O)
;
_chemical_formula_sum            'C16 H20 Ga N3 O10'
_chemical_formula_weight         484.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-19 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.6180(10)
_cell_angle_beta                 93.7920(10)
_cell_angle_gamma                91.9130(10)
_cell_formula_units_Z            2
_cell_length_a                   7.06810(10)
_cell_length_b                   8.21920(10)
_cell_length_c                   15.9952(2)
_cell_measurement_reflns_used    11243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.90614
_cell_measurement_theta_min      1.23143
_cell_volume                     924.69(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20701
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         36.179
_diffrn_reflns_theta_min         1.239
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.996
_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    1.739
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7301
_reflns_number_total             8614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03398b2.cif
_cod_data_source_block           Ga_Dpaa
_cod_database_code               7044786
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              79260