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_7131184
_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            'C16 H20 Cl2 Cu N10 O8 S2'
_chemical_formula_weight         678.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                78.558(3)
_cell_angle_beta                 87.910(3)
_cell_angle_gamma                89.697(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0247(2)
_cell_length_b                   8.5035(3)
_cell_length_c                   18.5600(6)
_cell_measurement_reflns_used    5914
_cell_measurement_temperature    100.0(8)
_cell_measurement_theta_max      77.2490
_cell_measurement_theta_min      2.4230
_cell_volume                     1240.50(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13821
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.784
_diffrn_reflns_theta_min         2.430
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0636P)^2^+0.8025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4095
_reflns_number_total             5062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06850h2.cif
_cod_data_source_block           CuH2ATSMTZ
_cod_depositor_comments
'Adding full bibliography for 7131183--7131184.cif.'
_cod_database_code               7131184
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'Katherine Morgan KM1365 CuATSM tetrazine ClO4'
_oxdiff_exptl_absorpt_empirical_full_min 0.612
_oxdiff_exptl_absorpt_empirical_full_max 2.054
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              76005
_shelx_hkl_checksum              79449