Crystallography Open Database

Information card for entry 7230003

Preview

Coordinates	7230003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Cl2 N18 Ni O18
Calculated formula	C42 H54 Cl2 N18 Ni O18
SMILES	[Ni]123([n]4c5c6[n]1cccc6C16C(c5ccc4)(NC(=O)N1)NC(=O)N6)([n]1c4c5[n]2cccc5C25C(c4ccc1)(NC(=O)N2)NC(=O)N5)[n]1c2c4[n]3cccc4C34C(c2ccc1)(NC(=O)N3)NC(=O)N4.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Water mediated proton conductance in a hydrogen-bonded Ni(ii)-bipyridine-glycoluril chloride self-assembled framework
Authors of publication	Tayade, Sakharam B.; Bhat, Satish S.; Illathvalappil, Rajith; Dhavale, Vishal M.; Kawade, Vitthal A.; Kumbhar, Avinash S.; Kurungot, Sreekumar; Näther, Christian
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	8
Pages of publication	1094
a	20.9377 ± 0.0011 Å
b	12.3747 ± 0.0006 Å
c	40.8557 ± 0.0019 Å
α	90°
β	100.209 ± 0.006°
γ	90°
Cell volume	10418 ± 0.9 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
228935 (current)	2019-11-17	cif/ Updating files of 7230003 Original log message: Adding full bibliography for 7230003.cif.	7230003.cif
205424	2018-01-20	cif/ Adding structures of 7230003 via cif-deposit CGI script.	7230003.cif