Crystallography Open Database

Information card for entry 2017941

2017940 << 2017941 >> 2017942

Preview

Coordinates	2017941.cif
Structure factors	2017941.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(2,6-diamino-1<i>H</i>-purin-3-ium) di-μ-croconato- κ^3^<i>O<i>,<i>O<i>':<i>O<i>'';κ^3^<i>O<i>:<i>O<i>',<i>O<i>''- bis[tetraaqua(croconato-κ^2^<i>O<i>,<i>O<i>')neodymium(III)]
Formula	C30 H30 N12 Nd2 O28
Calculated formula	C30 H30 N12 Nd2 O28
SMILES	C12=C(O[Nd]34([OH2])([OH2])(OC5=C(O3)C(C(=O)C5=O)=[O][Nd]35(OC6=C(O3)C(C(=O)C6=O)=[O]4)(OC3=C(O5)C(=O)C(=O)C3=O)([OH2])([OH2])([OH2])[OH2])(O2)([OH2])[OH2])C(=O)C(=O)C1=O.c1nc2c(c(nc([nH+]2)N)N)[nH]1.c1nc2c(c(nc([nH+]2)N)N)[nH]1
Title of publication	Bis(2,6-diamino-1<i>H</i>-purin-3-ium) di-μ-croconato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^3^<i>O</i>:<i>O</i>',<i>O</i>''-bis[tetraaqua(croconato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)]
Authors of publication	Atria, Ana María; Morel, Mauricio; Garland, Maria Teresa; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	1
Pages of publication	m17 - m21
a	9.0999 ± 0.0005 Å
b	9.5912 ± 0.0005 Å
c	12.3272 ± 0.0007 Å
α	89.133 ± 0.003°
β	69.418 ± 0.002°
γ	82.74 ± 0.003°
Cell volume	998.66 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0339
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
180848 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79.	2017941.cif 2017941.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017941.cif 2017941.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2017941.cif 2017941.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.	2017941.cif 2017941.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017941.cif 2017941.hkl
11387	2011-02-15	hkl/: Adding Reflection data for the recently deposited IUCr-originating structures.	2017941.cif 2017941.hkl
9287	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 2017941 via cif-deposit CGI script.	2017941.cif