Crystallography Open Database

Information card for entry 2231912

2231911 << 2231912 >> 2231913

Preview

Coordinates	2231912.cif
Structure factors	2231912.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[diaquabis(μ~4~-fumarato- κ^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)(μ~4~-fumarato- κ^6^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^) (μ~2~-fumaric acid-κ^2^<i>O</i>^1^:<i>O</i>^4^)dipraseodymium(III)]
Formula	C16 H14 O18 Pr2
Calculated formula	C16 H14 O18 Pr2
SMILES	C(=O)(/C=C/C(=O)[O-])[O-].C(=O)(/C=C/C(=O)[O-])[O-].C(=O)(/C=C/C(=O)O)O.[Pr+3].[Pr+3].O.C(=O)(/C=C/C(=O)[O-])[O-].O
Title of publication	Poly[diaquabis(μ~4~-fumarato-κ^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)(μ~4~-fumarato-κ^6^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^)(μ~2~-fumaric acid-κ^2^<i>O</i>^1^:<i>O</i>^4^)dipraseodymium(III)]
Authors of publication	Liu, Pei-lian; Cao, Wanwan; Wang, Jin; Zeng, Rong-hua; Zeng, Zhuo
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	m1433 - m1434
a	8.3714 ± 0.0003 Å
b	14.6034 ± 0.0006 Å
c	8.7518 ± 0.0004 Å
α	90°
β	103.118 ± 0.002°
γ	90°
Cell volume	1042 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0174
Residual factor for significantly intense reflections	0.0158
Weighted residual factors for significantly intense reflections	0.0401
Weighted residual factors for all reflections included in the refinement	0.0409
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
181241 (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 2/23/19.	2231912.cif 2231912.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.	2231912.cif 2231912.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231912.cif 2231912.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.	2231912.cif 2231912.hkl
29951	2011-11-08	hkl/ Adding the most recent Fobs data from the IUCr journals.	2231912.cif 2231912.hkl
29190	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2231912 via cif-deposit CGI script.	2231912.cif