(99m)Tc(CO)3-Labeled Benzothiazole Derivatives Preferentially Bind Cerebrovascular Amyloid: Potential Use as Imaging Agents for Cerebral Amyloid Angiopathy.
Jia, Jianhua; Cui, Mengchao; Dai, Jiapei; Liu, Boli; Molecular pharmaceutics 12 (2015) 2937–2946; doi:10.1021/acs.molpharmaceut.5b00209

data_1520674
_publ_section_title
;
 (99m)Tc(CO)3-Labeled Benzothiazole Derivatives Preferentially Bind
 Cerebrovascular Amyloid: Potential Use as Imaging Agents for Cerebral
 Amyloid Angiopathy.
;
_journal_issue                   8
_journal_name_full               'Molecular pharmaceutics'
_journal_page_first              2937
_journal_page_last               2946
_journal_paper_doi               10.1021/acs.molpharmaceut.5b00209
_journal_volume                  12
_journal_year                    2015
_chemical_formula_sum            'C28 H33 N3 Na O10 Re S'
_chemical_formula_weight         812.82
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   9.2829(10)
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_cell_measurement_temperature    100(2)
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_cell_volume                     3061.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_h_min       -37
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  0.7617
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
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_exptl_crystal_size_min          0.07
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5503
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_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0225P)^2^+32.7226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4923
_reflns_number_total             5503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mp5b00209_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520674.cif.
;
_cod_original_cell_volume        3061.4(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1520674