Crystallography Open Database

Information card for entry 7218451

Preview

Coordinates	7218451.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Acetonitrilocopper(I) tricyanomethanide
Formula	C6 H3 Cu N4
Calculated formula	C6 H3 Cu N4
Title of publication	Flexibility transition and guest-driven reconstruction in a ferroelastic metal-organic framework
Authors of publication	Hunt, Sarah J.; Cliffe, Matthew J.; Hill, Joshua A.; Cairns, Andrew B.; Funnell, Nicholas P.; Goodwin, Andrew L.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	361 - 369
a	12.9802 ± 0.0003 Å
b	8.1449 ± 0.00018 Å
c	14.5848 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1541.94 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0229
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for all reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	0.9951
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274642 (current)	2022-04-22	cif/7/21/84/ Updated bibliographic information in entry 7218451.	7218451.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218451.cif
133126	2015-03-06	cif/ Updating files of 7218451 Original log message: Adding full bibliography for 7218451.cif.	7218451.cif
125337	2014-10-15	cif/ Adding structures of 7218451 via cif-deposit CGI script.	7218451.cif