Rhenium and technetium complexes that bind to amyloid-β plaques.
Hayne, David J.; North, Andrea J.; Fodero-Tavoletti, Michelle; White, Jonathan M.; Hung, Lin W.; Rigopoulos, Angela; McLean, Catriona A.; Adlard, Paul A.; Ackermann, Uwe; Tochon-Danguy, Henri; Villemagne, Victor L.; Barnham, Kevin J.; Donnelly, Paul S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4933–4944; doi:10.1039/c4dt02969k

data_7033274
_publ_section_title
;
 Rhenium and technetium complexes that bind to amyloid-\b plaques.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4933
_journal_page_last               4944
_journal_paper_doi               10.1039/c4dt02969k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '(C26 H23 N2 O5 Re)0.5(C2 H3 N)'
_chemical_formula_sum            'C28 H24.5 N2.5 O5 Re'
_chemical_formula_weight         662.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-24 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.970(5)
_cell_angle_beta                 96.832(5)
_cell_angle_gamma                99.253(5)
_cell_formula_units_Z            4
_cell_length_a                   10.6380(7)
_cell_length_b                   12.5358(7)
_cell_length_c                   19.0696(13)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      74.4518
_cell_measurement_theta_min      3.5940
_cell_volume                     2472.4(3)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17732
_diffrn_reflns_theta_full        74.84
_diffrn_reflns_theta_max         74.84
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    9.980
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.419
_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            pink
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1300
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.1281
_exptl_crystal_size_mid          0.0591
_exptl_crystal_size_min          0.0427
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                8121
_reflns_number_total             9825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02969k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7033274--7033275.cif.'
_cod_original_formula_sum        'C28 H24.50 N2.50 O5 Re'
_cod_database_code               7033274
_chemical_oxdiff_usercomment     'DJHC06 from acetonitrile'