PET imaging of tumours with a 64Cu labeled macrobicyclic cage amine ligand tethered to Tyr3-octreotate.
Paterson, Brett M.; Roselt, Peter; Denoyer, Delphine; Cullinane, Carleen; Binns, David; Noonan, Wayne; Jeffery, Charmaine M.; Price, Roger I.; White, Jonathan M.; Hicks, Rodney J.; Donnelly, Paul S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1386–1396; doi:10.1039/c3dt52647j

data_7028545
_publ_section_title
;
 PET imaging of tumours with a 64Cu labeled macrobicyclic cage amine
 ligand tethered to Tyr3-octreotate.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1386
_journal_page_last               1396
_journal_paper_doi               10.1039/c3dt52647j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C21 H42.5 Cl2 Cu N7.5 O11'
_chemical_formula_weight         710.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5144(3)
_cell_length_b                   8.9798(2)
_cell_length_c                   42.7107(11)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    130.0(1)
_cell_measurement_theta_max      74.7141
_cell_measurement_theta_min      3.1129
_cell_volume                     5928.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            11236
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.3787
_exptl_crystal_size_mid          0.2525
_exptl_crystal_size_min          0.0229
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+18.1417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                4791
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52647j.txt
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C21 H42.50 Cl2 Cu N7.50 O11'
_cod_database_code               7028545
_chemical_oxdiff_usercomment     'Brett Patterson Cu cage + 0.5 CH3CN'