Crystallography Open Database

Information card for entry 2237884

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Structure parameters

Chemical name	(3,3'-{(1<i>E</i>,1'<i>E</i>)-1,1'-[Ethane-1,2-diylbis(azan-1-yl-1-ylidene-κ<i>N</i>)]bis(ethan-1-yl-1-ylidene)}dipyrazine 1-oxide-κ<i>N</i>^4^)bis(nitrato-κ<i>O</i>)nickel(II) monohydrate
Formula	C14 H18 N8 Ni O9
Calculated formula	C14 H18 N8 Ni O9
SMILES	c1cn(cc2C(C)=[N]3CC[N]4[Ni]3([n]12)([n]1ccn(cc1C=4C)=O)(ON(=O)=O)ON(=O)=O)=O.O
Title of publication	(3,3'-{(1<i>E</i>,1'<i>E</i>)-1,1'-[Ethane-1,2-diylbis(azan-1-yl-1-ylidene-κ<i>N</i>)]bis(ethan-1-yl-1-ylidene)}dipyrazine 1-oxide-κ<i>N</i>^4^)bis(nitrato-κ<i>O</i>)nickel(II) monohydrate
Authors of publication	Omer, Mohammed A. S.; Liu, Jia-Cheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	m263 - m264
a	16.993 ± 0.005 Å
b	16.218 ± 0.005 Å
c	7.754 ± 0.002 Å
α	90°
β	113.427 ± 0.003°
γ	90°
Cell volume	1960.8 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237884.cif 2237884.hkl
181300	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 2/23/78.	2237884.cif 2237884.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.	2237884.cif 2237884.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.	2237884.cif 2237884.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237884.cif 2237884.hkl
86565	2013-07-11	cif/ Adding structures of 2237884 via cif-deposit CGI script.	2237884.cif