-
1
-
-
41449090143
-
-
2 in HRP demonstrates a significant difference between HRP and the globins.
-
2 in HRP demonstrates a significant difference between HRP and the globins.
-
-
-
-
2
-
-
0035800031
-
-
Zerić, S. D.; Popović, D. M.; Knapp, E.-W. Biochemistry 2001, 40, 7914.
-
(2001)
Biochemistry
, vol.40
, pp. 7914
-
-
Zerić, S.D.1
Popović, D.M.2
Knapp, E.-W.3
-
3
-
-
0018447734
-
-
Valentine, J. S.; Sheridan, R. P.; Allen, L. C.; Kahn, P. Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 1009.
-
(1979)
Proc. Natl. Acad. Sci. U.S.A
, vol.76
, pp. 1009
-
-
Valentine, J.S.1
Sheridan, R.P.2
Allen, L.C.3
Kahn, P.4
-
4
-
-
0015790089
-
-
Salemme, F. R.; Freer, S. T.; Ng Huu Xuong Alden, R. A.; Kraut, J. J. Biol. Chem. 1973, 248, 3910.
-
Salemme, F. R.; Freer, S. T.; Ng Huu Xuong Alden, R. A.; Kraut, J. J. Biol. Chem. 1973, 248, 3910.
-
-
-
-
5
-
-
0015829311
-
-
Peisach, J.; Blumberg, W. E.; Adler, A. Ann. N. Y. Acad. Sci. 1973, 206, 310.
-
(1973)
Ann. N. Y. Acad. Sci
, vol.206
, pp. 310
-
-
Peisach, J.1
Blumberg, W.E.2
Adler, A.3
-
11
-
-
0037161809
-
-
Berglund, G. I.; Carlsson, G. H.; Smith, A. T.; Szöke, H.; Henriksen, A.; Hajdu, J. Nature 2002, 417, 463.
-
(2002)
Nature
, vol.417
, pp. 463
-
-
Berglund, G.I.1
Carlsson, G.H.2
Smith, A.T.3
Szöke, H.4
Henriksen, A.5
Hajdu, J.6
-
12
-
-
0030780270
-
-
Gajhede, M.; Schuller, D. J.; Henriksen, A.; Smith, A. T.; Poulos, T. L. Nat. Struct. Biol. 1997, 4, 1032.
-
(1997)
Nat. Struct. Biol
, vol.4
, pp. 1032
-
-
Gajhede, M.1
Schuller, D.J.2
Henriksen, A.3
Smith, A.T.4
Poulos, T.L.5
-
14
-
-
0024297762
-
-
Thanabal, V.; La Mar, G. N.; de Ropp, J. S. Biochemistry 1988, 27, 5400.
-
(1988)
Biochemistry
, vol.27
, pp. 5400
-
-
Thanabal, V.1
La Mar, G.N.2
de Ropp, J.S.3
-
15
-
-
0000444479
-
-
de Ropp, J. S.; Thanabal, V.; La Mar, G. N.; J. Am. Chem. Soc. 1985, 107, 8268.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 8268
-
-
de Ropp, J.S.1
Thanabal, V.2
La Mar, G.N.3
-
16
-
-
25844512706
-
-
Derat, E.; Cohn, S.; Shaik, S.; Altun, A.; Thiel, W. J. Am. Chem. Soc. 2005, 127, 13611.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 13611
-
-
Derat, E.1
Cohn, S.2
Shaik, S.3
Altun, A.4
Thiel, W.5
-
18
-
-
0011164548
-
-
Stein, P.; Mitchell, M.; Spiro, T. G. J. Am. Chem. Soc. 1980, 102, 7795.
-
(1980)
J. Am. Chem. Soc
, vol.102
, pp. 7795
-
-
Stein, P.1
Mitchell, M.2
Spiro, T.G.3
-
19
-
-
41449097177
-
-
Lever, A. B. P, Gray, H. B, Eds, VCH Publishers Inc, New York, Chapter 2
-
Debrunner, P. In Iron Porphyrins Part 3; Lever, A. B. P., Gray, H. B., Eds.; VCH Publishers Inc.; New York, 1983; Chapter 2.
-
(1983)
Iron Porphyrins
, Issue.PART 3
-
-
Debrunner, P.1
-
20
-
-
0016588511
-
-
Champion, P. M.; Chiang, R.; Münck, E.; Debrunner, P.; Hager, L. P. Biochemistry 1975, 14, 4159.
-
(1975)
Biochemistry
, vol.14
, pp. 4159
-
-
Champion, P.M.1
Chiang, R.2
Münck, E.3
Debrunner, P.4
Hager, L.P.5
-
22
-
-
0017001198
-
-
Walker, F. A.; Lo, M.-W.; Ree, M. T. J. Am. Chem. Soc. 1976, 98, 5552.
-
(1976)
J. Am. Chem. Soc
, vol.98
, pp. 5552
-
-
Walker, F.A.1
Lo, M.-W.2
Ree, M.T.3
-
23
-
-
0040069406
-
-
Balch, A. L.; Watkins, J. J.; Doonan, D. J. Inorg. Chem. 1979, 18, 1228.
-
(1979)
Inorg. Chem
, vol.18
, pp. 1228
-
-
Balch, A.L.1
Watkins, J.J.2
Doonan, D.J.3
-
24
-
-
41449086930
-
-
The increase in imidazole binding constants upon the addition of 1,10-phenanthroline had been noted previously by Abbott and Raison, but the origin of the effect not established. Abbott, E. H.; Raison, P. A. J. Am. Chem. Soc. 1974, 96, 7378.
-
The increase in imidazole binding constants upon the addition of 1,10-phenanthroline had been noted previously by Abbott and Raison, but the origin of the effect not established. Abbott, E. H.; Raison, P. A. J. Am. Chem. Soc. 1974, 96, 7378.
-
-
-
-
25
-
-
33947092994
-
-
(a) Landrum, J. T.; Reed, C. A.; Hatano, K.; Scheidt, W. R. J. Am. Chem. Soc. 1978, 100, 3232.
-
(1978)
J. Am. Chem. Soc
, vol.100
, pp. 3232
-
-
Landrum, J.T.1
Reed, C.A.2
Hatano, K.3
Scheidt, W.R.4
-
26
-
-
33847084940
-
-
(b) Landrum, J. T.; Hatano, K.; Scheidt, W. R.; Reed, C. A. J. Am. Chem. Soc. 1980, 102, 6729.
-
(1980)
J. Am. Chem. Soc
, vol.102
, pp. 6729
-
-
Landrum, J.T.1
Hatano, K.2
Scheidt, W.R.3
Reed, C.A.4
-
27
-
-
17644392758
-
-
Hu, C.; Roth, A.; Ellison, M. K.; An, J.; Ellis, C. M.; Schulz, C. E.; Scheidt, W. R. J. Am. Chem. Soc. 2005, 127, 5675.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 5675
-
-
Hu, C.1
Roth, A.2
Ellison, M.K.3
An, J.4
Ellis, C.M.5
Schulz, C.E.6
Scheidt, W.R.7
-
28
-
-
27544442115
-
-
Hu, C.; Noll, B. C.; Schulz, C. E.; Scheidt, W. R. J. Am. Chem. Soc. 2005, 127, 15018.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 15018
-
-
Hu, C.1
Noll, B.C.2
Schulz, C.E.3
Scheidt, W.R.4
-
29
-
-
33646913598
-
-
Hu, C.; An, J.; Noll, B. C.; Schulz, C. E.; Scheidt, W. R. Inorg. Chem. 2006, 45, 4177.
-
(2006)
Inorg. Chem
, vol.45
, pp. 4177
-
-
Hu, C.1
An, J.2
Noll, B.C.3
Schulz, C.E.4
Scheidt, W.R.5
-
30
-
-
41449095145
-
-
The following abbreviations are used in this paper: Por, generalized porphyrin dianion; TPP, dianion of meso-tetraphenylporphyrin; Tp-OCH3-PP, dianion of meso-tetra-p-methoxyphenylporphyrin; TTP, dianion of meso-tetratolylporphyrin; TpivPP, dianion of α,α,α,α-tetrakis(o- pivalamidophenyl)porphyrin; Piv2C8P, dianion of α,α,5,15-[2,2′-(octanediamido)diphenyl]-α,α, 10-20-bis(o-pivalamidophenyl)porphyrin; Im, generalized imidazole; HIm, imidazole; 2-MeHIm, 2-methylimidazole; 1,2-Me2Im, 1,2-dimethylimidazole; Nax, nitrogen of axial ligand; Np, porphyrinato nitrogen; Cb, porphyrin β carbon; Ct, the center of four porphyrinato nitrogen atoms
-
b, porphyrin β carbon; Ct, the center of four porphyrinato nitrogen atoms.
-
-
-
-
31
-
-
33947334208
-
-
Adler, A. D.; Longo, F. R.; Finarelli, J. D.; Goldmacher, J.; Assour, J.; Korsakoff, L. J. Org. Chem. 1967, 32, 476.
-
(1967)
J. Org. Chem
, vol.32
, pp. 476
-
-
Adler, A.D.1
Longo, F.R.2
Finarelli, J.D.3
Goldmacher, J.4
Assour, J.5
Korsakoff, L.6
-
32
-
-
0042096758
-
-
(a) Adler, A. D.; Longo, F. R.; Kampus, F.; Kim, J. J. Inorg. Nucl. Chem. 1970, 32, 2443.
-
(1970)
J. Inorg. Nucl. Chem
, vol.32
, pp. 2443
-
-
Adler, A.D.1
Longo, F.R.2
Kampus, F.3
Kim, J.4
-
33
-
-
0003946851
-
-
Smith, K. M, Ed, Elsevier Scientific Publishing: Amsterdam, The Netherlands, Chapter 5
-
(b) Buchler, J. W. In Porphyrins and Metalloporphyrins; Smith, K. M., Ed.; Elsevier Scientific Publishing: Amsterdam, The Netherlands, 1975; Chapter 5.
-
(1975)
Porphyrins and Metalloporphyrins
-
-
Buchler, J.W.1
-
35
-
-
0015513712
-
-
(b) Hoffman, A. B.; Collins, D. M.; Day, V. W.; Fleischer, E. B.; Srivastava, T. S.; Hoard, J. L. J. Am. Chem. Soc. 1972, 94, 3620.
-
(1972)
J. Am. Chem. Soc
, vol.94
, pp. 3620
-
-
Hoffman, A.B.1
Collins, D.M.2
Day, V.W.3
Fleischer, E.B.4
Srivastava, T.S.5
Hoard, J.L.6
-
37
-
-
41449114070
-
-
R1, ∑, F0, F c||/∑|F0, wR2, ∑[w(F02, Fc 2)2]/∑ [w(F0 2)2]}1/2 and R(F2, ∑, F0|2, Fc| 2|/∑ |F0|2. The conventional R-factors R1 are based on F, with F set to zero for negative F2. The criterion of F2 > 2σ(F2) was used only for calculating R 1. R-factors based on F2 (wR 2) are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger
-
2) are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.
-
-
-
-
38
-
-
0004283944
-
-
Universität Göttingen: Göttingen, Germany
-
Sheldrick, G. M. SADABS; Universität Göttingen: Göttingen, Germany, 2006.
-
(2006)
SADABS
-
-
Sheldrick, G.M.1
-
39
-
-
0021374030
-
-
Schultz, A. J.; Srinivasan, K.; Teller, R. G.; Williams, J. M.; Lukehart, C. M. J. Am. Chem. Soc. 1984, 106, 999.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 999
-
-
Schultz, A.J.1
Srinivasan, K.2
Teller, R.G.3
Williams, J.M.4
Lukehart, C.M.5
-
40
-
-
33751231733
-
-
Schultz, A. J.; De Lurgia, P. M.; Hammonds, J. P.; Mikkelson, D. J.; Mikkelson, R. L.; Miller, M. E.; Naday, I.; Peterson, P. F.; Parker, R. R.; Worlton, T. G. Phys. B 2006, 385-386, 1059.
-
(2006)
Phys. B
, vol.385-386
, pp. 1059
-
-
Schultz, A.J.1
De Lurgia, P.M.2
Hammonds, J.P.3
Mikkelson, D.J.4
Mikkelson, R.L.5
Miller, M.E.6
Naday, I.7
Peterson, P.F.8
Parker, R.R.9
Worlton, T.G.10
-
41
-
-
41449114576
-
-
Schultz, A. J.; Van, Derveer, D. G.; Parker, D. W.; Baldwin, J. E. Acta Cryst. C 1990, 46, 276.
-
Schultz, A. J.; Van, Derveer, D. G.; Parker, D. W.; Baldwin, J. E. Acta Cryst. C 1990, 46, 276.
-
-
-
-
43
-
-
77957059147
-
-
Sears, V. F. In Methods of Experimental Physics, 23, Neutron Scattering, Part A. ed.; Academic Press: Orlando, FL, 1986; p 521-550.
-
Sears, V. F. In Methods of Experimental Physics, Vol. 23, Neutron Scattering, Part A. ed.; Academic Press: Orlando, FL, 1986; p 521-550.
-
-
-
-
44
-
-
85055691546
-
-
Howard, J. A. K.; Johnson, O.; Schultz, A. J.; Stringer, A. M. J. Appl. Cryst. 1987, 20, 120-122.
-
(1987)
J. Appl. Cryst
, vol.20
, pp. 120-122
-
-
Howard, J.A.K.1
Johnson, O.2
Schultz, A.J.3
Stringer, A.M.4
-
46
-
-
0037155992
-
-
Ellison, M. K.; Schulz, C. E.; Scheidt, W. R. Inorg. Chem. 2002, 41, 2173.
-
(2002)
Inorg. Chem
, vol.41
, pp. 2173
-
-
Ellison, M.K.1
Schulz, C.E.2
Scheidt, W.R.3
-
47
-
-
41449107051
-
-
The preservation of a few crystallizing tubes used in the early investigations reported in ref 43 and in single-crystal nuclear resonance vibrational studies (ref 45) and several prepared subsequent to those experiments support the idea that early crystallization experiments provided a single phase whereas later experiments provided two distinct phases. (All of these experiments were carried out by M.K.E., the later experiment by C.H. agree with the last experiments of M.K.E.)
-
The preservation of a few crystallizing tubes used in the early investigations reported in ref 43 and in single-crystal nuclear resonance vibrational studies (ref 45) and several prepared subsequent to those experiments support the idea that early crystallization experiments provided a single phase whereas later experiments provided two distinct phases. (All of these experiments were carried out by M.K.E., the later experiment by C.H. agree with the last experiments of M.K.E.)
-
-
-
-
48
-
-
84892973789
-
-
051904-1-12
-
Rai, B. K.; Durbin, S. M.; Prohofsky, E. W.; Sage, J. T.; Ellison, M. K.; Scheidt, W. R.; Sturhahn, W.; Alp, E. E. Phys. Rev. E 2002, 66, 051904-1-12.
-
(2002)
Phys. Rev. E
, vol.66
-
-
Rai, B.K.1
Durbin, S.M.2
Prohofsky, E.W.3
Sage, J.T.4
Ellison, M.K.5
Scheidt, W.R.6
Sturhahn, W.7
Alp, E.E.8
-
50
-
-
41449092043
-
-
Unit cell constants for [Fe(TPP)(2-MeHIm)]·1.5C6H 5Cl:43 a, 12.334(3) Å, b, 13.515(6) Å, c, 14.241(7) Å, α, 70.62(3)°, β, 88.29(2)°, γ, 88.24(3)°, V, 2238(2) Å3; for [Fe(TPP)(2-MeHIm)]2·2-MeHIm)]·C6H 5Cl: a, 13.3632(4) Å, b, 17.1128(6) Å, c, 20.2999(7) Å, α, 73.498(2)°, β, 80.289(2)°, γ, 89.301(2)°, V, 4384.1(3) Å3; for and [Fe(TPP)(2-MeHIm)]2·0.5(C6H5Cl, a, 17.904(4) Å, b, 10.151(2) Å, c, 23.061(5) Å, α, 90.00°, β, 108.47(3)°, γ, 90.00°, V, 3975.2(14) Å3
-
3.
-
-
-
-
52
-
-
41449111009
-
-
N-H distances from an X-ray analysis will be shorter than those found in a neutron diffraction experiment owing to the known foreshortening. Glusker, J. P, Lewis, M, Rossi, M. Crystal Structure Analysis for Chemists and Biologists; VCH Publishers, Inc, New York, 1994; Chapter 9, p 376
-
N-H distances from an X-ray analysis will be shorter than those found in a neutron diffraction experiment owing to the known foreshortening. Glusker, J. P.; Lewis, M.; Rossi, M. Crystal Structure Analysis for Chemists and Biologists; VCH Publishers, Inc.: New York, 1994; Chapter 9, p 376.
-
-
-
-
53
-
-
41449109713
-
-
The average N-H distances in Cambridge Structural Data Base from neutron diffraction studies is 1.023(57) Å.
-
The average N-H distances in Cambridge Structural Data Base from neutron diffraction studies is 1.023(57) Å.
-
-
-
-
54
-
-
41449094631
-
-
Collman, J. P.; Kim, N.; Hoard, J. L.; Lang, G.; Radonovich, L. J.; Reed, C. A. Abstracts of Papers; 167th National Meeting of the American Chemical Society; Los Angeles, CA, April 1974; American Chemical Society: Washington, D. C., 1974.
-
(a) Collman, J. P.; Kim, N.; Hoard, J. L.; Lang, G.; Radonovich, L. J.; Reed, C. A. Abstracts of Papers; 167th National Meeting of the American Chemical Society; Los Angeles, CA, April 1974; American Chemical Society: Washington, D. C., 1974.
-
-
-
-
55
-
-
41449115288
-
-
Hoard, J. L. personal communication to W.R.S. In particular, Prof. Hoard provided a set of atomic coordinates for the molecule.
-
(b) Hoard, J. L. personal communication to W.R.S. In particular, Prof. Hoard provided a set of atomic coordinates for the molecule.
-
-
-
-
56
-
-
0001268396
-
-
Mandon, D.; Ott-Woelfel, F.; Fischer, J.; Weiss, R.; Bill, E.; Trautwein, A. X. Inorg. Chem. 1990, 29, 2442.
-
(1990)
Inorg. Chem
, vol.29
, pp. 2442
-
-
Mandon, D.1
Ott-Woelfel, F.2
Fischer, J.3
Weiss, R.4
Bill, E.5
Trautwein, A.X.6
-
58
-
-
0001629688
-
-
(b) Epstein, J.; Ruble, J. R.; Craven, B. M. Acta Crystallogr. B 1982, 38, 140.
-
(1982)
Acta Crystallogr. B
, vol.38
, pp. 140
-
-
Epstein, J.1
Ruble, J.R.2
Craven, B.M.3
-
59
-
-
0000823903
-
-
(a) McMullan, R. K.; Epstein, J.; Ruble, J. R.; Craven, B. M. Acta Crystallogr. B 1979, 35, 688.
-
(1979)
Acta Crystallogr. B
, vol.35
, pp. 688
-
-
McMullan, R.K.1
Epstein, J.2
Ruble, J.R.3
Craven, B.M.4
-
60
-
-
0000112781
-
-
(b) Craven, B. M.; McMullan, R. K.; Bell, J. D.; Freeman, H. C. Acta Crystallogr. B 1977, 33, 2585.
-
(1977)
Acta Crystallogr. B
, vol.33
, pp. 2585
-
-
Craven, B.M.1
McMullan, R.K.2
Bell, J.D.3
Freeman, H.C.4
-
62
-
-
0000016277
-
-
Bruno, I. J.; Cole, J. C.; Edgington, P. R.; Kessler, M. C.; Macrae, F.; McCabe, P.; Pearson J.; Taylor R. Acta Crystallogr. 2002, B58, 389.
-
(2002)
Acta Crystallogr
, vol.B58
, pp. 389
-
-
Bruno, I.J.1
Cole, J.C.2
Edgington, P.R.3
Kessler, M.C.4
Macrae, F.5
McCabe, P.6
Pearson, J.7
Taylor, R.8
-
63
-
-
0031904598
-
-
Jentzen, W.; Ma, J.-G.; Shelnutt, J. A. Biophys. J. 1998, 74, 753.
-
(1998)
Biophys. J
, vol.74
, pp. 753
-
-
Jentzen, W.1
Ma, J.-G.2
Shelnutt, J.A.3
-
64
-
-
41449097176
-
-
is available via the internet at
-
Sun, L.; Shelnutt, J. A.: Program is available via the internet at http://jashel-n.unm.edu.
-
-
-
Sun, L.1
Shelnutt, J.A.2
-
65
-
-
0018731281
-
-
Kent, T. A.; Spartalian, K.; Lang, G.; Yonetani, T.; Reed, C. A.; Collman, J. P. Biochem. Biophys. Acta 1979, 580, 245.
-
(1979)
Biochem. Biophys. Acta
, vol.580
, pp. 245
-
-
Kent, T.A.1
Spartalian, K.2
Lang, G.3
Yonetani, T.4
Reed, C.A.5
Collman, J.P.6
-
66
-
-
0023961872
-
-
Momenteau, M.; Scheidt, W. R.; Eigenbrot, C. W.; Reed, C. A. J. Am. Chem. Soc. 1988, 110, 1207.
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 1207
-
-
Momenteau, M.1
Scheidt, W.R.2
Eigenbrot, C.W.3
Reed, C.A.4
-
67
-
-
0016588511
-
-
Champion, P. M.; Chiang, R.; Münck, E.; Debrunner, P.; Hager, L. P. Biochemistry 1975, 14, 4159.
-
(1975)
Biochemistry
, vol.14
, pp. 4159
-
-
Champion, P.M.1
Chiang, R.2
Münck, E.3
Debrunner, P.4
Hager, L.P.5
-
68
-
-
0001230780
-
-
Shaevitz, B. A.; Lang, G.; Reed, C. A. Inorg. Chem. 1988, 27, 4607.
-
(1988)
Inorg. Chem
, vol.27
, pp. 4607
-
-
Shaevitz, B.A.1
Lang, G.2
Reed, C.A.3
-
69
-
-
33751391993
-
-
Bominaar, E. L.; Ding, X.; Gismelseed, A.; Bill, E.; Winkler, H.; Trautwein, A. X.; Nasri, H.; Fisher, J.; Weiss, R. Inorg. Chem. 1992, 31, 1845.
-
(1992)
Inorg. Chem
, vol.31
, pp. 1845
-
-
Bominaar, E.L.1
Ding, X.2
Gismelseed, A.3
Bill, E.4
Winkler, H.5
Trautwein, A.X.6
Nasri, H.7
Fisher, J.8
Weiss, R.9
-
70
-
-
0001750873
-
-
Nasri, H.; Fischer, J.; Weiss, R.; Bill, E.; Trautwein, A. X. J. Am. Chem. Soc. 1987, 109, 2549.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 2549
-
-
Nasri, H.1
Fischer, J.2
Weiss, R.3
Bill, E.4
Trautwein, A.X.5
-
71
-
-
0001636352
-
-
Schappacher, M.; Ricard, L.; Fisher, J.; Weiss, R.; Montiel-Montoya, R.; Bill, E. Inorg. Chem. 1989, 28, 4639.
-
(1989)
Inorg. Chem
, vol.28
, pp. 4639
-
-
Schappacher, M.1
Ricard, L.2
Fisher, J.3
Weiss, R.4
Montiel-Montoya, R.5
Bill, E.6
-
72
-
-
0002699584
-
-
Schappacher, M.; Ricard, L.; Weiss, R.; Montiel-Montoya, R.; Gonser, U.; Bill, E.; Trautwein, A. X. Inorg. Chim. Acta 1983, 78, L9.
-
(1983)
Inorg. Chim. Acta
, vol.78
-
-
Schappacher, M.1
Ricard, L.2
Weiss, R.3
Montiel-Montoya, R.4
Gonser, U.5
Bill, E.6
Trautwein, A.X.7
-
73
-
-
41449087743
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Perturbation expressions for the ZFS parameters D and E make this expectation plausible for a ground dxy state in the t2g multiplet with octahedral symmetry. However, a very low symmetry ligand field at the iron site may well mix the t 2g states in a way that causes E/D to approach its maximal rhombic value and thus make the sign of D ambiguous. We note that our fits to the spectra resulted in relatively small values for E/D, which provides some modest support for the consistency of constraining D to be negative. Admittedly, E/D is a soft parameter, in that it could be constrained to a much large value and variation of other fit parameters could converge to a fit of nearly comparable quality
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2g states in a way that causes E/D to approach its maximal rhombic value and thus make the sign of D ambiguous. We note that our fits to the spectra resulted in relatively small values for E/D, which provides some modest support for the consistency of constraining D to be negative. Admittedly, E/D is a soft parameter, in that it could be constrained to a much large value and variation of other fit parameters could converge to a fit of nearly comparable quality.
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