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2 (shelxl-97, Sheldrick, G. M. Program for the Refinement of Crystal Structures, University of Göttingen, Göttingen, Germany, 1997.). All non-hydrogen atoms were refined anisotropically, and all hydrogen atoms were placed using AFIX instructions. The structure converged with R = 0.1029, wR = 0.2311. Crystallographic results have been deposited with the Cambridge Crystallographic Data Centre, UK as supplementary publication number CCDC No. 256448. Copies of the data can be obtained, free of charge, on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033 or e-mail: data_request@ccdc.cam.ac.uk
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2 (shelxl-97, Sheldrick, G. M. Program for the Refinement of Crystal Structures, University of Göttingen, Göttingen, Germany, 1997.). All non-hydrogen atoms were refined anisotropically, and all hydrogen atoms were placed using AFIX instructions. The structure converged with R = 0.1029, wR = 0.2311. Crystallographic results have been deposited with the Cambridge Crystallographic Data Centre, UK as supplementary publication number CCDC No. 256448. Copies of the data can be obtained, free of charge, on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033 or e-mail: data_request@ccdc.cam.ac.uk
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2 (shelxl-97, Sheldrick, G. M. Program for the Refinement of Crystal Structures, University of Göttingen, Göttingen, Germany, 1997.). All non-hydrogen atoms were refined anisotropically, and all hydrogen atoms were placed using AFIX instructions. The structure converged with R = 0.1029, wR = 0.2311. Crystallographic results have been deposited with the Cambridge Crystallographic Data Centre, UK as supplementary publication number CCDC No. 256448. Copies of the data can be obtained, free of charge, on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033 or e-mail: data_request@ccdc.cam.ac.uk
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Gaussian 98, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A., Gaussian, Inc., Pittsburgh PA, 1998
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Gaussian 98
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
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Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.G.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
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56
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11844285207
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note
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The calculated shifts were estimated using the ring current effect of the porphyrin and the four meso benzene rings
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57
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11844297715
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note
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3 are temperature dependent, we used the porphyrin-induced shifts (Δδ/ppm) obtained by our own measurement at 273 K instead of the reported values (Ref. 10)
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