High-yielding aqueous 18F-labeling of peptides via Al18F chelation.
D'Souza, Christopher A; McBride, William J.; Sharkey, Robert M.; Todaro, Louis J.; Goldenberg, David M.; Bioconjugate chemistry 22 (2011) 1793–1803; doi:10.1021/bc200175c

data_1501652
_publ_section_title
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 High-yielding aqueous 18F-labeling of peptides via Al18F chelation.
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_journal_issue                   9
_journal_name_full               'Bioconjugate chemistry'
_journal_page_first              1793
_journal_page_last               1803
_journal_paper_doi               10.1021/bc200175c
_journal_volume                  22
_journal_year                    2011
_chemical_formula_sum            'C19 H27 Al F N3 O7'
_chemical_formula_weight         455.42
_chemical_name_systematic
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 ?
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 107.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.463(4)
_cell_length_b                   8.4950(17)
_cell_length_c                   12.692(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.93
_cell_volume                     2103.9(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13148
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9249
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.318
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4812
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_refine_ls_R_factor_all          0.1023
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_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^)+(0.0438P)^2^+1.8452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                3241
_reflns_number_total             4812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bc200175c_si_002.cif
_cod_data_source_block           x1703l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        2103.9(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1501652