A Superfluorinated Molecular Probe for Highly Sensitive in Vivo(19)F-MRI.
Tirotta, Ilaria; Mastropietro, Alfonso; Cordiglieri, Chiara; Gazzera, Lara; Baggi, Fulvio; Baselli, Giuseppe; Grazia Bruzzone, Maria; Zucca, Ileana; Cavallo, Gabriella; Terraneo, Giancarlo; Baldelli Bombelli, Francesca; Metrangolo, Pierangelo; Resnati, Giuseppe; Journal of the American Chemical Society 136 (2014) 8524–8527; doi:10.1021/ja503270n

data_4121971
_publ_section_title
;
 A Superfluorinated Molecular Probe for Highly Sensitive in Vivo(19)F-MRI.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8524
_journal_page_last               8527
_journal_paper_doi               10.1021/ja503270n
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C21 H8 F36 O4'
_chemical_formula_weight         1008.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-05 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.683(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.147(3)
_cell_length_b                   10.433(2)
_cell_length_c                   27.580(7)
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      2.30
_cell_volume                     3203.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  ShelXle
_computing_structure_refinement
;
G. M. Sheldrick, Acta Crystallogr. A, 2008, 64, 112.
;
_computing_structure_solution
;
G. M. Sheldrick, Acta Crystallogr. A, 2008, 64, 112.
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.1212
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41537
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       table
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1190P)^2^+38.7149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                2236
_reflns_number_total             3351
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja503270n_si_002.cif
_cod_data_source_block           lg015
_cod_depositor_comments          'Adding full bibliography for 4121971.cif.'
_cod_original_cell_volume        3203.9(14)
_cod_database_code               4121971