Fully Functionalizable β,β'-BODIPY Dimer: Synthesis, Structure, and Photophysical Signatures.
Arroyo-Córdoba, Ismael J; Sola-Llano, Rebeca; Epelde-Elezcano, Nerea; Arbeloa, Iñigo López; Martínez-Martínez, Virginia; Peña-Cabrera, Eduardo; The Journal of organic chemistry 83 (2018) 10186–10196; doi:10.1021/acs.joc.8b01429

data_4035127
_publ_section_title
;
 Fully Functionalizable \b,\b'-BODIPY Dimer: Synthesis, Structure, and
 Photophysical Signatures.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10186
_journal_page_last               10196
_journal_paper_doi               10.1021/acs.joc.8b01429
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C30 H28 B2 F4 N4 S'
_chemical_formula_sum            'C30 H30 B2 F0.25 N4 O4 S0.25 Si'
_chemical_formula_weight         573.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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omega____ theta____ kappa____ phi______ frames
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  5 omega   37.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega   38.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega   54.00  151.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   30.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega   35.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -90.0000 31

 10 omega   37.00  104.00   1.0000    5.0000
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    -      108.3609  -94.0000 -150.0000 67

 11 omega   47.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000   90.0000 59

 12 omega  124.00  156.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   45.0000  -90.0000 32

 13 omega   89.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -180.0000 27

 14 omega   36.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000 -180.0000 32

 15 omega  -90.00   -3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega -109.00  -83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4506  -99.0000   90.0000 26

 17 omega   73.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4506  133.0000  -86.0000 34

 18 omega  -70.00  -32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000 -180.0000 38

 19 omega   30.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000 -120.0000 26

 20 omega   33.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -60.0000 25

 21 omega   62.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000   30.0000 37

 22 omega  133.00  158.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  125.0000  -90.0000 25

 23 omega   35.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000    0.0000 27

 24 omega   45.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000   60.0000 29

 25 omega   80.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  125.0000  -90.0000 27

 26 omega   46.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000  -90.0000 52

 27 omega   54.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000  -30.0000 45

 28 omega   43.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000    0.0000 26

 29 omega   30.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000 -150.0000 33

 30 omega   82.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   45.0000    0.0000 25

 31 omega  117.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   45.0000    0.0000 26

 32 omega   48.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000 -180.0000 26

 33 omega   39.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -30.0000 31
;
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_diffrn_radiation_monochromator  mirror
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour
;
;
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'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+1.0301P] where P=(Fo^2^+2Fc^2^)/3'
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_chemical_oxdiff_formula         C10H10N2O4
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3AA(H3AA), C31(H31), C9(H9), C35(H35), C32(H32), C6BA(H6BA), C37(H37),
 C7(H7), C38(H38), C12(H12)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C18(H18A,H18B,H18C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C15(H15A,H15B,H15C), C3(H3A,H3B,H3C)
;
_olex2_date_sample_data_collection 2017-07-11
_olex2_submission_special_instructions 'No special instructions were received'