Crystallography Open Database

Information card for entry 7220239

7220238 << 7220239 >> 7220240

Preview

Coordinates	7220239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N2 Ni O8
Calculated formula	C14 H16 N2 Ni O8
SMILES	c1(cc[n]2[Ni]3([OH2])([n]4c(C[OH]3)cc(cc4)C(=O)[O-])([OH]Cc2c1)[OH2])C(=O)[O-]
Title of publication	Isolation of first row transition metal‒carboxylate zwitterions
Authors of publication	Armaghan, Mahsa; Lu, Wei-Yu; Wu, Di; Wei, Yao; Yuan, Feng-Ling; Weng, Ng Seik; MOHHAMADPOUR AMINI, MOSTAFA; Zhang, Wen-Hua; Young, David James; Hor, Andy; Lang, Jian-Ping
Journal of publication	RSC Adv.
Year of publication	2015
a	7.1353 ± 0.0004 Å
b	13.2866 ± 0.0008 Å
c	16.8095 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1593.61 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220239.cif
135774	2015-05-08	cif/ Adding structures of 7220236, 7220237, 7220238, 7220239, 7220240, 7220241, 7220242, 7220243, 7220244, 7220245, 7220246, 7220247, 7220248, 7220249, 7220250, 7220251, 7220252 via cif-deposit CGI script.	7220239.cif