Crystallography Open Database

Information card for entry 2228117

Preview

Coordinates	2228117.cif
Structure factors	2228117.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[tetraaqua(3,5-dinitro-4-oxidopyridine <i>N</i>-oxide-κ<i>O</i>^1^)neodymium(III)]-μ-oxalato- κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] tetrahydrate]
Formula	C7 H18 N3 Nd O18
Calculated formula	C7 H18 N3 Nd O18
SMILES	[Nd]1(ON2C=C(N(=O)=O)C(=O)C(N(=O)=O)=C2)([OH2])([OH2])([OH2])([OH2])OC(=[O]2)C(=[O]1)O[Nd]12(ON2C=C(N(=O)=O)C(=O)C(N(=O)=O)=C2)([OH2])([OH2])([OH2])([OH2])OC(=O)C(O1)=O.O.O.O.O.O.O.O.O
Title of publication	<i>catena</i>-Poly[[[tetraaqua(3,5-dinitro-4-oxidopyridine <i>N</i>-oxide-κ<i>O</i>^1^)neodymium(III)]-μ-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] tetrahydrate]
Authors of publication	Han, Yin-Feng; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1431 - m1432
a	6.7695 ± 0.0007 Å
b	9.9695 ± 0.0011 Å
c	14.6269 ± 0.0016 Å
α	73.719 ± 0.001°
β	88.137 ± 0.001°
γ	76.693 ± 0.001°
Cell volume	921.58 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
181202 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/81.	2228117.cif 2228117.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2228117.cif 2228117.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228117.cif 2228117.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.	2228117.cif 2228117.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228117.cif 2228117.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2228117.cif 2228117.hkl
5154	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2228117 via cif-deposit CGI script.	2228117.cif