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_7155037
_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         'C19 H13 N3 O'
_chemical_formula_sum            'C19 H13 N3 O'
_chemical_formula_weight         299.32
_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
_audit_block_doi                 10.5517/cc13rnbv
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_audit_creation_method
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Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
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_audit_update_record
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2014-11-22 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3826(8)
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_computing_cell_refinement
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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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_computing_data_collection
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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)
;
_computing_data_reduction
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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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_diffrn_measured_fraction_theta_full 0.975
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_diffrn_measurement_details
;
  1 omega  -77.00  -32.00   1.0000   25.8750
omega____ theta____ kappa____ phi______ frames
    -       10.2152  179.0000  -90.0000 45

  2 omega  -36.00   63.00   1.0000   25.8750
omega____ theta____ kappa____ phi______ frames
    -      -11.1527   38.0000   60.0000 99

  3 omega  -55.00   13.00   1.0000   25.8750
omega____ theta____ kappa____ phi______ frames
    -      -11.1527  -38.0000 -150.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0375
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
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_exptl_absorpt_correction_T_min  0.87025
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2653
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+0.0411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1542
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00038j2.cif
_cod_data_source_block           ap7
_cod_depositor_comments
'Adding full bibliography for 7155034--7155037.cif.'
_cod_original_cell_volume        1500.7(3)
_cod_database_code               7155037
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'N3 O1 C20 H20'
_reflns_odcompleteness_completeness 99.72
_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. Others
 Sof(O1)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=1-FVAR(1)
 Sof(O1A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C17A(H17A), C18A(H18A),
 C19A(H19A)
;
_shelx_res_checksum              92280
_shelx_hkl_checksum              42730
_olex2_submission_special_instructions 'No special instructions were received'