Content and arrangement of table of interatomic distances
Orpen, A. G.,
Brammer, L.,
Allen, F. H.,
Watson, D. G. and
Taylor, R.,
International Tables for Crystallography
(2006).
Vol. C,
Section 9.6.3,
pp. 814-818
[ doi:10.1107/97809553602060000622 ]
Ligand atoms
H B C N O
F Si P S Cl As Se Br Te I
Ligand class 5 4 66 71 79 4 1 32 49 3 2 1 3 1 3
Metal ...
[
more
results from section 9.6.3 in volume C]
Typical interatomic distances: organometallic compounds and coordination complexes of the d- and f-block metals
Orpen, A. G.,
Brammer, L.,
Allen, F. H.,
Watson, D. G. and
Taylor, R.,
International Tables for Crystallography
(2006).
Vol. C,
ch. 9.6,
pp. 812-896
[ doi:10.1107/97809553602060000622 ]
block metals (Sc–Zn, Y–Cd, La–Hg, Ce–Lu, Th–U) and atoms
H, B, C, N, O,
F, Si, P, S, Cl, As, Se, Br, Te, and I of ligands. Mean values are presented for 324 different bond types involving such metal–ligand bonds.
9.6.2. Methodology
| top ...
Content and arrangement of the table
Allen, F. H.,
Watson, D. G.,
Brammer, L.,
Orpen, A. G. and
Taylor, R.,
International Tables for Crystallography
(2006).
Vol. C,
Section 9.5.3,
pp. 791-794
[ doi:10.1107/97809553602060000621 ]
Typical interatomic distances: organic compounds
The upper triangular matrix of Fig. 9.5.3.1(a)
shows the 120 possible element-pair combinations that can be formed from the 15 elements As, B, Br, C, Cl,
F,
H, I, N, O, P, S, Se ...
[
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results from section 9.5.3 in volume C]
Typical interatomic distances: organic compounds
Allen, F. H.,
Watson, D. G.,
Brammer, L.,
Orpen, A. G. and
Taylor, R.,
International Tables for Crystallography
(2006).
Vol. C,
ch. 9.5,
pp. 790-811
[ doi:10.1107/97809553602060000621 ]
= 0.022) Å.
(7) See (a)
F.
H.
Allen [ Acta Cryst. (1980), B 36, 81–96] and (b)
F.
H.
Allen [ Acta Cryst. (1981), B 37, 890–900].
(8) See
F.
H.
Allen [ Acta Cryst. (1984), B 40, 64–72].
(9) See
F.
H ...
Historical background
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.2,
pp. 44-45
[ doi:10.1107/97809553602060000730 ]
file formats used by computer programs developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 32, 244–255. Google Scholar
Hall, S. R.,
Allen,
F.
H. & Brown, I. D. (1991). The Crystallographic Information File (CIF ...
Standard formats: CIF and mmCIF
Allen, F. H.,
Cole, J. C. and
Verdonk, M. L.,
International Tables for Crystallography
(2012).
Vol. F,
Section 22.5.2.3,
pp. 737-737
[ doi:10.1107/97809553602060000889 ]
software packages.
References
Hall, S. R.,
Allen,
F.
H. & Brown, I. D. (1991). The crystallographic information file (CIF): a new standard archive file for crystallography. Acta Cryst. A 47, 655–685. Google Scholar ...
[
more
results from section 22.5.2 in volume F]
Metal coordination geometry
Allen, F. H.,
Cole, J. C. and
Verdonk, M. L.,
International Tables for Crystallography
(2012).
Vol. F,
Section 22.5.4.5,
pp. 740-740
[ doi:10.1107/97809553602060000889 ]
The relevance of the Cambridge Structural Database in protein crystallography
Some 54% of the information
content of the CSD relates to organometallics and metal complexes. This reflects the crucial role of single-crystal diffraction analyses ...
[
more
results from section 22.5.4 in volume F]
Specification of the Molecular Information File (MIF)
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
ch. 2.4,
pp. 44-52
[ doi:10.1107/97809553602060000730 ]
are expected to encompass other aspects of chemistry. These developments will need the collaborative involvement and support of subject specialists from both academia and industry.
References
Allen,
F.
H. (2002). The Cambridge ...
Further reading
Allen, A.J.,
International Tables for Crystallography
(2019).
Vol. H,
Section 5.8.4.4,
pp. 693-693
[ doi:10.1107/97809553602060000973 ]
References
Allen, A. J., Thomas, J. J. & Jennings,
H. M. (2007). Composition and density of nanoscale calcium-silicate-hydrate in cement . Nat. Mater. 6, 311–316. Google Scholar
Andersson, R. A. (2008). Spin-Echo Small-Angle ...
[
more
results from section 5.8.4 in volume H]
Magnetic SANS analysis
Allen, A.J.,
International Tables for Crystallography
(2019).
Vol. H,
Section 5.8.3.1.11,
pp. 689-690
[ doi:10.1107/97809553602060000973 ]
and heterogeneities that are present. Significant magnetic SANS studies have included precipitation phenomena in ferritic steels (
Allen et al., 1993 ; Mathon et al., 2003), the magnetic structure of nanocrystalline iron (Wagner et al., 1991 ...
[
more
results from section 5.8.3 in volume H]
