Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.
Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi; The journal of physical chemistry. A 121 (2017) 977–985; doi:10.1021/acs.jpca.6b12287

data_1545414
_publ_section_title
;
 Protonation-Induced Sign Inversion of the Cotton Effects of
 Pyridinophanes. A Combined Experimental and Theoretical Study.
;
_journal_issue                   5
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              977
_journal_page_last               985
_journal_paper_doi               10.1021/acs.jpca.6b12287
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C15 H16 Br N S2'
_chemical_formula_sum            'C15 H16 Br N S2'
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_cell_length_c                   11.8316(6)
_cell_measurement_reflns_used    10510
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     1467.10(12)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
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_diffrn_detector_area_resol_mean 10.000
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_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0544
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.080
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_exptl_absorpt_correction_type   refdelf
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_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    11.5519    -3.7472    7.3312
;
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