Tuning the photophysical properties of 4'-substituted terpyridines - an experimental and theoretical study.
Maroń, Anna; Szlapa, Agata; Klemens, Tomasz; Kula, Slawomir; Machura, Barbara; Krompiec, Stanisław; Małecki, Jan Grzegorz; Switlicka-Olszewska, Anna; Erfurt, Karol; Chrobok, Anna; Organic & biomolecular chemistry 14 (2016) 3793–3808; doi:10.1039/c6ob00038j

data_7155035
_publ_section_title
;
 Tuning the photophysical properties of 4'-substituted terpyridines - an
 experimental and theoretical study.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3793
_journal_page_last               3808
_journal_paper_doi               10.1039/c6ob00038j
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C26 H19 N3 O'
_chemical_formula_sum            'C26 H19 N3 O'
_chemical_formula_weight         389.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/cc12z62b
_audit_creation_date             2014-07-03
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Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
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2014-07-03 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.843(3)
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_cell_length_b                   12.6093(5)
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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omega____ theta____ kappa____ phi______ frames
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  6 omega    9.00  131.00   1.0000   21.1350
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  7 omega    9.00  130.00   1.0000   21.1350
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  8 omega    9.00  130.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
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  9 omega   23.00  109.00   1.0000   21.1350
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 11 omega  114.00  162.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000   60.0000 48

 12 omega  123.00  149.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000   90.0000 26

 13 omega   16.00   57.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000   60.0000 41

 14 omega   63.00  116.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
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 15 omega   26.00   55.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
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 16 omega  124.00  158.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000   60.0000 34

 17 omega   21.00   65.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000   90.0000 44

 18 omega   64.00   90.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   15.0000   30.0000 26

 19 omega  113.00  173.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   15.0000   30.0000 60

 20 omega   50.00  102.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000  120.0000 52

 21 omega   22.00  111.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000 -120.0000 89

 22 omega   53.00   84.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -95.0000   60.0000 31

 23 omega   76.00  103.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000   90.0000 27

 24 omega   40.00   66.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000  -90.0000 26

 25 omega   42.00   68.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000  150.0000 26

 26 omega   69.00  101.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000  -30.0000 32

 27 omega  121.00  165.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000  -30.0000 44

 28 omega   63.00   91.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -77.0000 -150.0000 28

 29 omega   38.00  101.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -92.0000   86.7164 63

 30 omega  153.00  178.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000    0.0000  120.0000 25

 31 omega   52.00   54.00   1.0000   21.1350
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000 -120.0000 2
;
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0150P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00038j2.cif
_cod_data_source_block           skm67
_cod_depositor_comments
'Adding full bibliography for 7155034--7155037.cif.'
_cod_original_cell_volume        2011.47(13)
_cod_database_code               7155035
_shelxl_version_number           2014-3
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C28(H28), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
  C50(H50), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              56719
_shelx_hkl_checksum              1932
_olex2_submission_special_instructions 'No special instructions were received'