Crystallography Open Database

Information card for entry 2238507

Preview

Coordinates	2238507.cif
Structure factors	2238507.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[di-μ-aqua-diaquabis(μ~7~-oxalato-κ^9^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^:<i>O</i>^2'^,<i>O</i>^1'^:<i>O</i>^1'^)calciumdicaesium]
Formula	C4 H8 Ca Cs2 O12
Calculated formula	C4 H8 Ca Cs2 O12
SMILES	[Ca]12(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)([OH2])[OH2].[Cs+].[Cs+].O.O
Title of publication	Poly[di-μ-aqua-diaquabis(μ~7~-oxalato-κ^9^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^:<i>O</i>^2'^,<i>O</i>^1'^:<i>O</i>^1'^)calciumdicaesium]
Authors of publication	Kherfi, Hamza; Hamadène, Malika; Guehria-Laïdoudi, Achoura; Dahaoui, Slimane; Lecomte, Claude
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	9
Pages of publication	m493 - m494
a	16.8808 ± 0.0004 Å
b	7.3212 ± 0.0002 Å
c	13.5268 ± 0.0003 Å
α	90°
β	128.364 ± 0.001°
γ	90°
Cell volume	1310.79 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.25
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
181307 (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 2/23/85.	2238507.cif 2238507.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.	2238507.cif 2238507.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2238507.cif 2238507.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2238507.cif 2238507.hkl
88643	2013-10-02	cif/ Adding structures of 2238507 via cif-deposit CGI script.	2238507.cif