Getting a lead on Pb<sup>2+</sup>-amide chelators for <sup>203/212</sup>Pb radiopharmaceuticals.
Ingham, Aidan; Kostelnik, Thomas I.; McNeil, Brooke L.; Patrick, Brian O.; Choudhary, Neha; Jaraquemada-Peláez, María de Guadalupe; Orvig, Chris; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11579–11595; doi:10.1039/d1dt01653a

data_7707873
_publ_section_title
;
 Getting a lead on Pb<sup>2+</sup>-amide chelators for
 <sup>203/212</sup>Pb radiopharmaceuticals.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11579
_journal_page_last               11595
_journal_paper_doi               10.1039/d1dt01653a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C14 H28 N8 O5 Pb, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C14 H36 N10 O15 Pb'
_chemical_formula_weight         791.72
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc27z48n
_audit_creation_date             2019-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.436(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9884(7)
_cell_length_b                   20.3731(16)
_cell_length_c                   14.8713(11)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.549
_cell_measurement_theta_min      2.27
_cell_volume                     2718.4(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         1.697
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.293
_exptl_absorpt_correction_T_max  0.6302
_exptl_absorpt_correction_T_min  0.3910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1067 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.6204. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0130P)^2^+8.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7492
_reflns_number_total             8315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01653a2.cif
_cod_data_source_block           co560_0m
_cod_depositor_comments
'Adding full bibliography for 7707873--7707875.cif.'
_cod_database_code               7707873
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.653
_shelx_estimated_absorpt_t_min   0.241
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O12(H12a,H12b), O13(H13c,H13d), O14(H14a,H14b), O15(H15a,H15b)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3c,H3d), C5(H5c,H5d), C6(H6a,H6b), C7(H7c,H7d), C9(H9a,H9b),
 C10(H10a,H10b), C11(H11a,H11b), C13(H13a,H13b)
2.c X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N3(H3a,H3b), N5(H5a,H5b), N7(H7a,H7b), N8(H8a,H8b)
;
_olex2_submission_special_instructions 'No special instructions were received'