Charting the coordinative landscape of the <sup>18</sup>F-Sc/<sup>44</sup>Sc/<sup>177</sup>Lu triad with the tri-aza-cyclononane (tacn) scaffold.
Kelderman, Cormac A. A.; Glaser, Owen M.; Whetter, Jennifer N.; Aluicio-Sarduy, Eduardo; Mixdorf, Jason C.; Sanders, Kyana M.; Guzei, Ilia A.; Barnhart, Todd E.; Engle, Jonathan W.; Boros, Eszter; Chemical science 15 (2024) 17927–17936; doi:10.1039/d4sc04735d

data_1572762
_publ_section_title
;
 Charting the coordinative landscape of the
 <sup>18</sup>F-Sc/<sup>44</sup>Sc/<sup>177</sup>Lu triad with the
 tri-aza-cyclononane (tacn) scaffold.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              17927
_journal_page_last               17936
_journal_paper_doi               10.1039/d4sc04735d
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H27 N6 O6 Sc, 2.909(H2 O), 0.091(O)'
_chemical_formula_sum            'C27 H32.82 N6 O9 Sc'
_chemical_formula_weight         630.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.998(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9195(6)
_cell_length_b                   11.7007(11)
_cell_length_c                   14.6519(15)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      77.318
_cell_measurement_theta_min      3.778
_cell_volume                     1341.0(2)
_computing_cell_refinement       'SAINT+ V8.40b (Bruker AXS Inc., 2020)'
_computing_data_collection       'APEX3 Ver. 2019.11-0. (Bruker-AXS, 2019)'
_computing_data_reduction        'SAINT+ Ver. 2019.1-0. (Bruker-AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    'focusing mirror'
_diffrn_radiation_detector       'Bruker PHOTON III'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33522
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.481
_diffrn_reflns_theta_min         3.778
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8927.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.009(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0818P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                5023
_reflns_number_total             5395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04735d2.cif
_cod_data_source_block           boros05
_cod_depositor_comments          'Adding full bibliography for 1572762.cif.'
_cod_database_code               1572762
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3)=Sof(H3C)=Sof(H3D)=FVAR(1)
 Fixed Uiso: O3A(0.036)
3.a Free rotating group:
 O1(H1A,H1B), O2(H2C,H2D), O3(H3C,H3D)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35)
;
_shelx_res_checksum              76211
_shelx_hkl_checksum              75845
_olex2_submission_special_instructions 'No special instructions were received'