Crystallography Open Database

Information card for entry 1513018

Preview

Coordinates	1513018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 N7 Ni O10
Calculated formula	C31 H37 N7 Ni O10
SMILES	[Ni]12(OC(=O)c3[n]2c(cc(O)c3)C(=O)O1)([OH2])([n]1ccc(cc1)C1=N(=O)C(C)(C)C([N]1=O)(C)C)[n]1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C
Title of publication	Synthesis, crystal structures and magneto-structural correlations study of three 3d metal-radical heterospin complexes
Authors of publication	Yuan-Yuan Gao; Ming-Fang Yang; Ning Han, Yue Ma; Ya-Li Wang; Yu-Zhang Tong; Qing-Lun Wang; Li-Cun Li; Dai-Zheng Liao
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	397
Pages of publication	32 - 37
a	13.169 ± 0.002 Å
b	10.2444 ± 0.0016 Å
c	24.607 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3319.7 ± 0.9 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	0.0553
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513018.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513018.cif
91344	2013-12-12	cif/ Adding structures of 1513018 via cif-deposit CGI script.	1513018.cif