Crystallography Open Database

Information card for entry 7230763

Preview

Coordinates	7230763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H11 Cu N O6
Calculated formula	C5 H11 Cu N O6
Title of publication	Disorder‒order transitions in the perovskite metal‒organic frameworks [(CH3)2NH2][M(HCOO)3] at high pressure
Authors of publication	Collings, Ines; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia
Journal of publication	CrystEngComm
Year of publication	2018
a	11.39538 ± 0.00018 Å
b	8.6694 ± 0.0004 Å
c	8.7825 ± 0.0004 Å
α	90°
β	95.884 ± 0.002°
γ	90°
Cell volume	863.06 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.41108 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
208015 (current)	2018-05-29	cif/ Adding structures of 7230757, 7230758, 7230759, 7230760, 7230761, 7230762, 7230763, 7230764, 7230765, 7230766, 7230767, 7230768, 7230769, 7230770, 7230771, 7230772, 7230773, 7230774, 7230775, 7230776, 7230777, 7230778, 7230779, 7230780, 7230781, 7230782, 7230783, 7230784, 7230785, 7230786 via cif-deposit CGI script.	7230763.cif