Pre-targeting amyloid-β with antibodies for potential molecular imaging of Alzheimer's disease.
Morgan, Katherine A.; de Veer, Michael; Miles, Luke A.; Kelderman, Cormac A. A.; McLean, Catriona A.; Masters, Colin L.; Barnham, Kevin J.; White, Jonathan M.; Paterson, Brett M.; Donnelly, Paul S.; Chemical communications (Cambridge, England) 59 (2023) 2243–2246; doi:10.1039/d2cc06850h

data_7131183
_publ_section_title
;
 Pre-targeting amyloid-&#x3b2; with antibodies for potential molecular
 imaging of Alzheimer's disease.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2243
_journal_page_last               2246
_journal_paper_doi               10.1039/d2cc06850h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C44 H66 Cu2 N20 O3 S7'
_chemical_formula_weight         1274.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.561(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7405(7)
_cell_length_b                   8.7296(3)
_cell_length_c                   37.4497(12)
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      75.4490
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_cell_volume                     5781.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            38530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         4.178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.167
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_refine_diff_density_max         0.675
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7531
_reflns_number_total             10422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06850h2.cif
_cod_data_source_block           CuDTSETZ
_cod_depositor_comments
'Adding full bibliography for 7131183--7131184.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131183
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'KM1-121 Katherine Morgan'
_oxdiff_exptl_absorpt_empirical_full_min 0.200
_oxdiff_exptl_absorpt_empirical_full_max 1.712
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              87870
_shelx_hkl_checksum              13310