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_7155036
_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         'C20 H14 N4'
_chemical_formula_sum            'C20 H14 N4'
_chemical_formula_weight         310.35
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
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Olex2 1.2
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2014-08-29 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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  1 omega  -77.00  -32.00   1.0000   23.9800
omega____ theta____ kappa____ phi______ frames
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  2 omega   -4.00   48.00   1.0000   23.9800
omega____ theta____ kappa____ phi______ frames
    -       10.2152  -99.0000   60.0000 52

  3 omega  -86.00   30.00   1.0000   23.9800
omega____ theta____ kappa____ phi______ frames
    -      -11.1527  -19.0000 -120.0000 116
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00038j2.cif
_cod_data_source_block           skm45
_cod_depositor_comments
'Adding full bibliography for 7155034--7155037.cif.'
_cod_database_code               7155036
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'N4 C20 H20'
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11)
;
_shelx_res_checksum              66821
_shelx_hkl_checksum              44555
_olex2_submission_special_instructions 'No special instructions were received'