Crystallography Open Database

Information card for entry 2203237

2203236 << 2203237 >> 2203238

Preview

Coordinates	2203237.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	Calcium potassium cyclo-triphosphate
Formula	Ca K O9 P3
Calculated formula	Ca K O9 P3
SMILES	[Ca+2].[K+].P1(=O)(OP(=O)(OP(=O)(O1)[O-])[O-])[O-]
Title of publication	Calcium potassium cyclo-triphosphate
Authors of publication	Malin Sandström; Dan Boström
Journal of publication	Acta Crystallographica, Section E
Year of publication	2004
Journal volume	60
Journal issue	2
Pages of publication	i15 - i17
a	6.809 ± 0.0003 Å
b	6.809 ± 0.0003 Å
c	10.376 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	416.61 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	188
Hermann-Mauguin space group symbol	P -6 c 2
Hall space group symbol	P -6c 2
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301803 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure.	2203237.cif
277836	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	2203237.cif
277835	2022-09-14	cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	2203237.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2203237.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2203237.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2203237.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2203237.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2203237.cif
30	2008-01-27	Adding the reprocessed files from my first COD deposition. Reprocessing with the new cif-tools scripts removed missing tags and added Acta Cryst. Coeditor codes into those files where the corresponding CIF tag was present. Not all reprocessed files were changed. Alsin two entries, cif/8/8000061.cif and cif/8/8000065.cif, were removed manually, both from the CIF file directory and from the cif2cod.txt file, since these two files were detected to be duplicates.	2203237.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2203237.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2203237.cif
5	2008-01-03	Adding 507 CIF files deposited into COD today, on 2008.01.03.	2203237.cif