Crystallography Open Database

Information card for entry 2237642

Preview

Coordinates	2237642.cif
Structure factors	2237642.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) dihydrate
Formula	C13 H21 N9 Ni O5
Calculated formula	C13 H21 N9 Ni O5
SMILES	[Ni]123(OC(=O)c4[n]1c1c(nc4C)nc(nc1O2)N)([NH2]CC[NH2]3)[n]1c[nH]cc1.O.O
Title of publication	(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) dihydrate
Authors of publication	Baisya, Siddhartha S.; Roy, Parag S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	m193 - m194
a	13.484 ± 0.002 Å
b	8.8741 ± 0.0015 Å
c	29.959 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3584.8 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for all reflections	0.0908
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	0.9447
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
181298 (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 2/23/76.	2237642.cif 2237642.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.	2237642.cif 2237642.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237642.cif 2237642.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237642.cif 2237642.hkl
85382	2013-05-07	cif/ Adding structures of 2237642 via cif-deposit CGI script.	2237642.cif