Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle.
Zheng, Xiu-Jun; Bell, Nicola L.; Stevens, Charlotte J.; Zhong, Yu-Xi; Schreckenbach, Georg; Arnold, Polly L.; Love, Jason B.; Pan, Qing-Jiang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15910–15921; doi:10.1039/c6dt01625a

data_7039728
_publ_section_title
;
 Relativistic DFT and experimental studies of mono- and bis-actinyl
 complexes of an expanded Schiff-base polypyrrole macrocycle.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15910
_journal_page_last               15921
_journal_paper_doi               10.1039/c6dt01625a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C66 H64 N8 O6 U2, 4(C4 H8 O)'
_chemical_formula_sum            'C82 H96 N8 O10 U2'
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2016-06-13 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            RED
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;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+13.0137P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12604
_reflns_number_total             15789
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'Adding full bibliography for 7039727--7039729.cif.'
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