A Transmetalation Reaction Enables the Synthesis of [<sup>18</sup>F]5-Fluorouracil from [<sup>18</sup>F]Fluoride for Human PET Imaging.
Hoover, Andrew J.; Lazari, Mark; Ren, Hong; Narayanam, Maruthi Kumar; Murphy, Jennifer M.; van Dam, R. Michael; Hooker, Jacob M.; Ritter, Tobias; Organometallics 35 (2016) 1008–1014; doi:10.1021/acs.organomet.6b00059

data_4088400
_publ_section_title
;
 A Transmetalation Reaction Enables the Synthesis of
 [<sup>18</sup>F]5-Fluorouracil from [<sup>18</sup>F]Fluoride for Human
 PET Imaging.
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1008
_journal_page_last               1014
_journal_paper_doi               10.1021/acs.organomet.6b00059
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C84 H77.5 K N12 Ni4 O25.5 S4'
_chemical_formula_weight         2065.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                86.637(4)
_cell_angle_beta                 66.457(4)
_cell_angle_gamma                68.899(4)
_cell_formula_units_Z            2
_cell_length_a                   16.705(3)
_cell_length_b                   16.794(3)
_cell_length_c                   18.748(4)
_cell_measurement_reflns_used    4966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.20
_cell_volume                     4476.2(15)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector  
;
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2961
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15845
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.7572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2129
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         15845
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                6266
_reflns_number_total             15845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00059_si_002.cif
_cod_data_source_block           HJL1428
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4476.0(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C84 H77.50 K N12 Ni4 O25.50 S4'
_cod_database_code               4088400