Broad-band spectroscopy of a vanadyl porphyrin: a model electronuclear spin qudit
Gimeno, Ignacio; Urtizberea, Ainhoa; Román-Roche, Juan; Zueco, David; Camón, Agustín; Alonso, Pablo J.; Roubeau, Olivier; Luis, Fernando; Chemical Science 12 (2021) 5621–5630; doi:10.1039/D1SC00564B

data_1561103
_publ_section_title
;
 Broad-band spectroscopy of a vanadyl porphyrin: a model electronuclear
 spin qudit
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5621
_journal_page_last               5630
_journal_paper_doi               10.1039/D1SC00564B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C56 H44 N4 O9 V'
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_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
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;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+6.7889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2786
_reflns_number_total             3997
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ORZ178-VOTCPPEt-150K
_cod_depositor_comments
'Adding full bibliography for 1561101--1561103.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561103
_shelx_estimated_absorpt_t_min   0.787
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_oxdiff_exptl_absorpt_empirical_full_min 0.659
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_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2014-3
_shelx_res_checksum              42660
_shelx_hkl_checksum              34168