Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.
Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu; The journal of physical chemistry. A 118 (2014) 4415–4424; doi:10.1021/jp5001557

data_1516626
_publ_section_title
;
 Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct
 Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest
 \p-\p* Transition of 20\p-Electron Porphyrinoids.
;
_journal_issue                   25
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              4415
_journal_page_last               4424
_journal_paper_doi               10.1021/jp5001557
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C36 H38 N8'
_chemical_formula_sum            'C36 H38 N8'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3095(3)
_cell_length_b                   5.09150(10)
_cell_length_c                   20.1111(4)
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_cell_measurement_temperature    90
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_cell_measurement_theta_min      1.41
_cell_volume                     1477.41(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
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_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
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_diffrn_reflns_av_R_equivalents  0.0710
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_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.2127P] 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            jp5001557_si_004.cif
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_cod_depositor_comments
'Adding full bibliography for 1516624--1516626.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1516626