Crystallography Open Database

Information card for entry 2235505

Preview

Coordinates	2235505.cif
Structure factors	2235505.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[1,2,2-trimethylcyclopentane-1,3-diammonium [aluminate(III)-μ-(hydrogen phosphato)-μ-phosphato]]
Formula	C8 H21 Al N2 O8 P2
Calculated formula	C8 H21 Al N2 O8 P2
SMILES	[Al]1OP(=O)(O)O[Al](OP(=O)(O1)O)(OP(=O)([O-])O1)OP(=O)([O-])O[Al]12OP(=O)(O)O[Al](OP(=O)(O2)O)(OP(=O)([O-])[O-])OP(=O)([O-])[O-].CC1([C@@H](CC[C@]1(C)[NH3+])[NH3+])C.CC1([C@H](CC[C@@]1(C)[NH3+])[NH3+])C.CC1([C@@H](CC[C@]1(C)[NH3+])[NH3+])C.CC1([C@H](CC[C@@]1(C)[NH3+])[NH3+])C
Title of publication	<i>catena</i>-Poly[1,2,2-trimethylcyclopentane-1,3-diammonium [aluminate(III)-μ-(hydrogen phosphato)-μ-phosphato]]
Authors of publication	Liang, Li-Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	7
Pages of publication	m986
a	8.0102 ± 0.001 Å
b	16.862 ± 0.002 Å
c	10.5164 ± 0.0012 Å
α	90°
β	93.203 ± 0.002°
γ	90°
Cell volume	1418.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181277 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/55.	2235505.cif 2235505.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2235505.cif 2235505.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235505.cif 2235505.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2235505.cif 2235505.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235505.cif 2235505.hkl
63974	2012-08-10	cif/ Adding structures of 2235505 via cif-deposit CGI script.	2235505.cif