First bodipy-DOTA derivatives as probes for bimodal imaging.
Bernhard, Claire; Goze, Christine; Rousselin, Yoann; Denat, Franck; Chemical communications (Cambridge, England) 46 (2010) 8267–8269; doi:10.1039/c0cc02749a

data_7112952
_publ_section_title
;
 First bodipy-DOTA derivatives as probes for bimodal imaging.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8267
_journal_page_last               8269
_journal_paper_doi               10.1039/c0cc02749a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C35 H41 B F2 N6 O4, C H2 Cl2'
_chemical_formula_sum            'C36 H43 B Cl2 F2 N6 O4'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                99.345(3)
_cell_formula_units_Z            2
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_cell_length_b                   12.5631(6)
_cell_length_c                   16.3648(8)
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_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1820.86(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius Kappa APEX-II'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -21
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_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
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_refine_diff_density_min         -0.955
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+6.3481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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