Acta Crystallographica Section B

Structural Science

Volume 58, Part 3 Number 1 (June 2002)

Acta Cryst. (2002). B58, 370-379 [doi:10.1107/S0108768102003476]

Use of the Inorganic Crystal Structure Database as a problem solving tool

J. A. Kaduk

Abstract: The information in the Inorganic Crystal Structure Database (ICSD) can be used to determine the structures of new compounds by analogy; this database is thus a useful tool for practical problem solving. A model for the structure of (NH₄)Fe(CO₃)(OH)₂ [Cmcm, a = 6.6154 (6), b = 12.0639 (10), c = 6.0263 (5) Å, Z = 4] was found by searching the ICSD for compounds with C-centered orthorhombic cells and containing C, H, N and O. [Al(H₂O)₆]₂[Al(H₂O)₅(SO₄)]₂-(H₃O)₂(SO₄)₅ [P $\bar{1}$ , a = 12.5881 (5), b = 13.0726 (5), c = 7.3354 (2) Å, [alpha] = 108.162 (2), [beta] = 70.536 (2), [bold gamma] = 112.658 (2)°, Z = 1] is isostructural to a Cr compound of the same stoichiometry, which was located by searching on the formula type ANX = A4B7X52. Suitable models for MgCl₂(H₂O)₄ [P2₁/c, a = 5.9001 (9), b = 7.2709 (7), c = 8.4199 (7) Å, = 111.007 (15)°, Z = 2], MgCl₂(H₂O)₂ [C2/m, a = 7.3886 (29), b = 8.5498 (24), c = 3.6488 (17) Å, [beta] = 98.96 (3)°, Z = 2], and MgCl₂(H₂O) [Pnma, a = 8.899 (7), b = 3.6339 (20), c = 11.398 (8) Å, Z = 4] were located by combining searches on chemistry and formula type. Quantum-chemical calculations were performed on all five structures to locate the H-atom positions and to obtain quantitative understanding of the hydrogen bonding important in all the structures.

Online 29 May 2002


	Structure factor file (CIF format) (39.6 kbytes) Contains datablock ARZO20A_p_01

	Structure factor file (CIF format) (20.2 kbytes) Contains datablock MCMA136_p_01

	Structure factor file (CIF format) (27.3 kbytes) Contains datablock MICE07_p_01

	Structure factor file (CIF format) (497.2 kbytes) Contains datablock PAK04_p_01

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