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See, for instance: (a) Rees, B.; Coppens, P. Acta Crystallogr. 1973, B29, 2516-2527. (b) Rees, B.; Mitschler, A. J. Am. Chem. Soc. 1976, 98, 7918-7924. (c) Nielsen, F. S.; Lee, P.; Coppens, P. Acta Crystallogr. 1986, 359-364.
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(f) Smith, G. T.; Mallinson, P. R.; Frampton, C. S.; Farrugia, L. J.; Peacock, R. D.; Howard, J. A. K. J. Am. Chem. Soc. 1997, 119, 5028-5034.
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(g) Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A. J. Chem. Soc., Dalton Trans. 1997, 2227-2240.
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18
-
-
17344364511
-
-
note
-
6 delocalized π-systems coordinated to a transition metal atoms. Moreover, a QTAM analysis has not been performed in these works.
-
-
-
-
21
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-
0010590501
-
-
The test has been performed on 2-[(4-butyl-2-methyl-6-oxo-5-{4-[2-(1H-tetrazol-5yl)phenyl]benzyl}-1H-pyrimidin- 1-yl)methyl]-3-thiophenecarboxylate (LR-B/081), a pharmacological compound. See: (a) Destro, R.; Soave, R. Acta Crystallogr. 1995, C51, 1383-1385 for its room temperature geometry; a complete report of this test is in press [(b) Macchi, P.; Proserpio, D. M.; Sironi, A.; Soave, R.; Destro, R. J. Appl. Crystallogr.] and a short description is here added as Supporting Information. We thank Prof. R. Destro, Dr. P. Roversi, and Dr. R. Soave for kindly supplying a few low-temperature data sets for this (and other) tests.
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Acta Crystallogr.
, vol.C51
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-
-
Destro, R.1
Soave, R.2
-
22
-
-
17344362408
-
-
The test has been performed on 2-[(4-butyl-2-methyl-6-oxo-5-{4-[2-(1H-tetrazol-5yl)phenyl]benzyl}-1H-pyrimidin- 1-yl)methyl]-3-thiophenecarboxylate (LR-B/081), a pharmacological compound. See: (a) Destro, R.; Soave, R. Acta Crystallogr. 1995, C51, 1383-1385 for its room temperature geometry; a complete report of this test is in press [(b) Macchi, P.; Proserpio, D. M.; Sironi, A.; Soave, R.; Destro, R. J. Appl. Crystallogr.] and a short description is here added as Supporting Information. We thank Prof. R. Destro, Dr. P. Roversi, and Dr. R. Soave for kindly supplying a few low-temperature data sets for this (and other) tests.
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J. Appl. Crystallogr.
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Macchi, P.1
Proserpio, D.M.2
Sironi, A.3
Soave, R.4
Destro, R.5
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25
-
-
84987318455
-
-
note
-
2 this ratio is considerably high, S = 0.83.
-
-
-
-
26
-
-
17344366732
-
-
note
-
The greatest difference in accuracy and overall costs between a conventional detector and a CCD area-detector collection is reached when dealing with large cell volumes, nevertheless the best absolute accuracy is still available when dealing with small volumes.
-
-
-
-
27
-
-
0000623712
-
-
The contamination of λ/2 has been demonstrated to be negligible for both crystal structure determination (Kirschbaum, K.; Martin, A.; Pinkerton, A. A. J. Appl. Crystallogr. 1997, 30, 514-516) and accurate charge density studies (ref 7b), thus a high voltage setting is not incorrect.
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Kirschbaum, K.1
Martin, A.2
Pinkerton, A.A.3
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28
-
-
17344371157
-
-
note
-
This strategy provided 77% of data in 2θ < 96°(99% in 2θ < 66°).
-
-
-
-
31
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19944425329
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Stewart, R. F.; Davidson, E. R.; Simpson, W. T. J. Chem. Phys. 1965, 42, 3175-3187.
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17344365237
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note
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Whenever a mean value is reported in the text or in the tables, the value in parentheses is the standard deviation of the average.
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37
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Wilson, A J. C., Ed.; Kluwer Academic Publishers: Dordrecht
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We applied the statistical test reported in: Prince, E.; Spiegelman, C. H. In International Tables for Crystallography Wilson, A J. C., Ed.; Kluwer Academic Publishers: Dordrecht, 1995; Vol. C, pp 618-624. (This has been already employed for comparing different refinements in electron density determinations; see ref 2d. We use it to verify that the expansion of the set of parameters by including a higher multipole gave significant improvement to the fit.
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17344362195
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note
-
In references 4f and 4g the authors demonstrated the important contribution of expanded 4s orbitals and that taking into account contracted 3d orbitals only produces a significant loss in model flexibility.
-
-
-
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44
-
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17344362270
-
-
note
-
We have used a coordinate system defined by the three (orthogonal) 2-fold axes in the symmetrized molecule.
-
-
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45
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0003401652
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Free University of Berlin, Germany, June
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Koritsanszky, T.; Howard, S. T.; Su, Z.; Mallinson, P. R.; Richter, T.; Hansen, N. K. XD, Computer Program Package for Multipole refinement and Analysis of Electron Densities from Diffraction Data, Free University of Berlin, Germany, June, 1997.
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See, for example: Gatti, C.; Blanchi, R.; Destro, R.; Merati, F. J. Mol. Struct. (Teochem) 1992, 255, 409-433.
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17344372082
-
-
note
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2|) and their eigenvectors are perpendicular to the bond path.
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55
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0001108872
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Otto, M.; Lotz, S. D.; Frenking, G. Inorg. Chem. 1992, 31, 3647-3655.
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17344369961
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note
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Of course, the atomic electronic structure is not considered in this context.
-
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-
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59
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33748233934
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Dapprich, S.; Frenking, G. Angew. Chem. 1995, 107, 383; Angew. Chem., Int. Ed. Engl. 1995, 34, 354-357.
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Dapprich, S.; Frenking, G. Angew. Chem. 1995, 107, 383; Angew. Chem., Int. Ed. Engl. 1995, 34, 354-357.
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63
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0001606685
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(c) For alkyne complexes, see: Stegmann, R.; Neuhaus, A.; Frenking, G. J. Am. Chem. Soc. 1993, 115, 11930-11938.
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Stegmann, R.1
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64
-
-
17344367127
-
-
note
-
2 no ambiguity arises (vide infra).
-
-
-
-
65
-
-
17344361857
-
-
note
-
-5.
-
-
-
-
67
-
-
17344366382
-
-
note
-
i less than its esd).
-
-
-
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68
-
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0020793405
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Bader, R. F. W.; Slee, T. S.; Cremer, D.; Kraka, E. J. Am. Chem. Soc. 1983, 105, 5061-5068.
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69
-
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17344364237
-
-
note
-
3 cycle.
-
-
-
-
71
-
-
0038311166
-
-
-3]. Moreover, some longer contacts may exhibit other cp's, while we have considered only H-H contacts smaller than 2.8 Å(further work is in progress to have a complete picture of the intermolecular interactions but the major focus here is on intramolecular bonding features).
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(1992)
ACA Abstr. Ser. 2
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-
-
Johnson, C.K.1
-
72
-
-
17344372426
-
-
note
-
i ≈ 0°. However in refs 38 and 39 bond path angles are not reported, thus a comparison is not possible.
-
-
-
-
74
-
-
84913414021
-
-
Coppens, P.; Guru Row, T. N.; Leung, P.; Stevens, E. D.; Becker, P. J.; Yang, Y. W. Acta Crystallogr. 1979, A35, 63-72.
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Coppens, P.1
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Leung, P.3
Stevens, E.D.4
Becker, P.J.5
Yang, Y.W.6
|