A gallium fluoride-18 complex containing a pentadentate macrocyclic ligand with a dimethylaminostilbene functional group designed for diagnostic imaging of Alzheimer's disease.
Koay, HuiJing; Haskali, Mohammad B.; Van Zuylekom, Jessica; Cullinane, Carleen; McLean, Catriona A.; White, Jonathan M.; Roselt, Peter D.; Donnelly, Paul S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8945–8955; doi:10.1039/d5dt00621j

data_7718577
_publ_section_title
;
 A gallium fluoride-18 complex containing a pentadentate macrocyclic
 ligand with a dimethylaminostilbene functional group designed for
 diagnostic imaging of Alzheimer's disease.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8945
_journal_page_last               8955
_journal_paper_doi               10.1039/d5dt00621j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C27 H36 F Ga N4 O5'
_chemical_formula_weight         585.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.084(5)
_cell_length_b                   7.3810(15)
_cell_length_c                   13.419(3)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      3.01
_cell_volume                     2579.8(9)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710755
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31848
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.117
_diffrn_reflns_theta_min         0.782
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5411
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.4270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4693
_reflns_number_total             5411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00621j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718577.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718577
_shelx_shelxl_version_number     2018/3
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_shelx_res_checksum              2114
_shelx_hkl_checksum              63052