Diagnostic Imaging Agents for Alzheimer's Disease: Copper Radiopharmaceuticals that Target Aβ Plaques
James L. Hickey; SinChun Lim; David J. Hayne; Brett M. Paterson; Jonathan M. White; Victor L. Villemagne; Peter Roselt; David Binns; Carleen Cullinane; Charmaine M. Jeffery; Roger I. Price; Kevin J. Barnham; Paul S. Donnelly; Journal of the American Chemical Society 135 (2013) 16120–16132; doi:10.1021/ja4057807

data_4121006
_publ_section_title
;
 Diagnostic Imaging Agents for Alzheimer's Disease: Copper
 Radiopharmaceuticals that Target A\b Plaques
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16120
_journal_page_last               16132
_journal_paper_doi               10.1021/ja4057807
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C27 H40 B Cu F4 N9 O2 S'
_chemical_formula_weight         705.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.7350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.04100(10)
_cell_length_b                   8.78070(10)
_cell_length_c                   36.4738(5)
_cell_measurement_reflns_used    12528
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      73.6895
_cell_measurement_theta_min      3.6577
_cell_volume                     3193.59(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            20502
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       needle
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.2768
_exptl_crystal_size_mid          0.0618
_exptl_crystal_size_min          0.0297
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.1732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                5131
_reflns_number_total             5740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4057807_si_003.cif
_cod_data_source_block           jmwpd169
_cod_database_code               4121006