Crystallography Open Database

Information card for entry 7225192

Preview

Coordinates	7225192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 N8 Ni2 O20
Calculated formula	C40 H36 N8 Ni2 O20
SMILES	c12ccc(c3c1C1c4c(C3=O)c(N(=O)=O)ccc4O[Ni]34(Oc5ccc(c6c5C5c7c(C6=O)c(N(=O)=O)ccc7O[Ni](O2)([O]=CN(C)C)([O]=13)([O]4=5)[O]=CN(C)C)N(=O)=O)([O]=CN(C)C)[O]=CN(C)C)N(=O)=O
Title of publication	Transition metal coordination complexes of chrysazin
Authors of publication	Beldon, Patrick J.; Henke, Sebastian; Monserrat, Bartomeu; Tominaka, Satoshi; Stock, Norbert; Cheetham, Anthony K.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	27
Pages of publication	5121
a	9.578 ± 0.0007 Å
b	11.0933 ± 0.0008 Å
c	20.1508 ± 0.0014 Å
α	90°
β	99.517 ± 0.006°
γ	90°
Cell volume	2111.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1422
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185227 (current)	2016-08-07	cif/ Updating files of 7225182, 7225183, 7225184, 7225185, 7225186, 7225187, 7225188, 7225189, 7225190, 7225191, 7225192 Original log message: Adding full bibliography for 7225182--7225192.cif.	7225192.cif
182887	2016-05-12	cif/ Adding structures of 7225182, 7225183, 7225184, 7225185, 7225186, 7225187, 7225188, 7225189, 7225190, 7225191, 7225192 via cif-deposit CGI script.	7225192.cif