Crystallography Open Database

Information card for entry 2234854

Preview

Coordinates	2234854.cif
Structure factors	2234854.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[pentaaquacerium(III)]-μ-pyridine-2,4,6-tricarboxylato- κ^4^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^:<i>O</i>^6'^)] tetrahydrate]
Formula	C8 H20 Ce N O15
Calculated formula	C8 H20 Ce N O15
SMILES	[Ce]12(OC(=O)c3[n]2c(cc(c3)C(=O)[O-])C(=O)O1)([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C1O[Ce]2(OC(=O)c3[n]2c1cc(c3)C(=O)[O-])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
Title of publication	<i>catena</i>-Poly[[[pentaaquacerium(III)]-μ-pyridine-2,4,6-tricarboxylato-κ^4^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^:<i>O</i>^6'^] tetrahydrate]
Authors of publication	Sharif, Shahzad; Khan, Islam Ullah; Zaheer, Samia; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	5
Pages of publication	m624 - m625
a	6.8437 ± 0.0003 Å
b	13.3207 ± 0.0005 Å
c	17.9045 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1632.23 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
194589 (current)	2017-03-29	cif/2/ (antanas@echidna.ibt.lt) Removing the "\" symbol from the _chemical_name_systematic data item value in entries 2217344, 2218240, 2222075, 2234854, 2236517.	2234854.cif 2234854.hkl
181270	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 2/23/48.	2234854.cif 2234854.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.	2234854.cif 2234854.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2234854.cif 2234854.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.	2234854.cif 2234854.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2234854.cif 2234854.hkl
60360	2012-06-14	cif/ Adding structures of 2234854 via cif-deposit CGI script.	2234854.cif