PYTA: a universal chelator for advancing the theranostic palette of nuclear medicine.
Simms, Megan E.; Li, Zhiyao; Sibley, Megan M.; Ivanov, Alexander S.; Lara, Caroline M.; Johnstone, Timothy C.; Kertesz, Vilmos; Fears, Amanda; White, Frankie D.; Thorek, Daniel L. J.; Thiele, Nikki A.; Chemical science 15 (2024) 11279–11286; doi:10.1039/d3sc06854d

data_1571925
_publ_section_title
;
 PYTA: a universal chelator for advancing the theranostic palette of
 nuclear medicine.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11279
_journal_page_last               11286
_journal_paper_doi               10.1039/d3sc06854d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C26 H31 N6 O8 Sc, 3(H2 O)'
_chemical_formula_sum            'C26 H37 N6 O11 Sc'
_chemical_formula_weight         654.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2h3nny
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-25 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.2521(6)
_cell_length_b                   11.0181(2)
_cell_length_c                   14.5531(2)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    300.40
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      2.38
_cell_volume                     5973.27(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.40
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33634
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.471
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.9192.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0564P)^2^+5.3699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6388
_reflns_number_total             7420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06854d2.cif
_cod_data_source_block           tcj62
_cod_depositor_comments
'Adding full bibliography for 1571923--1571925.cif.'
_cod_database_code               1571925
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9C = O9-H9D
 0.82 with sigma of 0.02
 O10-H10C = O10-H10D
 0.82 with sigma of 0.02
 O11-H11C = O11-H11D
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21A \\sim O7A \\sim O8A \\sim C21B \\sim O7B \\sim O8B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C21A, O7A, O8A, C21B, O7B, O8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C21A, O7A, O8A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C21B, O7B, O8B}
6. Others
 Sof(H22C)=Sof(H22D)=Sof(C21B)=Sof(O7B)=Sof(O8B)=Sof(H8B)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C21A)=Sof(O7A)=Sof(O8A)=Sof(H8A)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C2(H2A,H2B), C12(H12A,H12B), C3(H3A,H3B),
 C13(H13A,H13B), C22(H22A,H22B), C22(H22C,H22D), C26(H26A,H26B), C24(H24A,H24B),
  C10(H10A,H10B), C23(H23A,H23B), C20(H20A,H20B)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C6(H6), C5(H5), C17(H17), C18(H18)
7.c Idealised tetrahedral OH refined as rotating group:
 O8A(H8A), O8B(H8B)
;
_shelx_res_checksum              14240
_shelx_hkl_checksum              52277
_olex2_submission_special_instructions 'No special instructions were received'