Crystallography Open Database

Information card for entry 7229782

Preview

Coordinates	7229782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H9 N Ni O6
Calculated formula	C4 H9 N Ni O6
Title of publication	Screening polymorphism in a Ni(ii) metal‒organic framework: experimental observations, Hirshfeld surface analyses and DFT studies
Authors of publication	Seth, Saikat Kumar; Bauzá, Antonio; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	6
Pages of publication	746
a	10.2096 ± 0.0007 Å
b	10.4063 ± 0.0007 Å
c	13.6629 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1451.6 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.026
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.0395
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
229008 (current)	2019-11-17	cif/ Updating files of 7229781, 7229782 Original log message: Adding full bibliography for 7229781--7229782.cif.	7229782.cif
204504	2017-12-23	cif/ Adding structures of 7229781, 7229782 via cif-deposit CGI script.	7229782.cif