Crystallography Open Database

Information card for entry 7000344

Preview

Coordinates	7000344.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-ferrocene-aldehyde in MIL-53(Al)
Formula	C45.32 Al4 Fe1.33 O21.33
Calculated formula	C45.3176 Al4 Fe1.332 O21.3328
Title of publication	The adsorbate structure of ferrocene inside [Al(OH)(bdc)]x (MIL-53): a powder X-ray diffraction study
Authors of publication	Meilikhov, Mikhail; Yusenko, Kirill; Fischer, Roland A.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	4
Pages of publication	600
a	6.654 ± 0.002 Å
b	16.448 ± 0.003 Å
c	13.375 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1463.8 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	74
Hermann-Mauguin space group symbol	I m m a
Hall space group symbol	-I 2b 2
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0678
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179681 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03.	7000344.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000344.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000344.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000344.cif