Crystallography Open Database

Information card for entry 2300754

Preview

Coordinates	2300754.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	nickel terephthalate trihydrate
Formula	C8 H10 Ni O7
Calculated formula	C8 H10 Ni O7
Title of publication	A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.
Authors of publication	Biehler, Erik; Pagola, Silvina; Stam, Daniel; Merkelbach, Johannes; Jandl, Christian; Abdel-Fattah, Tarek M
Journal of publication	Journal of applied crystallography
Year of publication	2025
Journal volume	58
Journal issue	Pt 2
Pages of publication	398 - 411
a	20.31 ± 0.05 Å
b	22.85 ± 0.05 Å
c	6.226 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	2889 ± 12 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.207
Residual factor for significantly intense reflections	0.1157
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.2467
Goodness-of-fit parameter for significantly intense reflections	0
Goodness-of-fit parameter for all reflections included in the refinement	1.7456
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.02851 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299192 (current)	2025-04-05	cif/ Updating files of 2300754, 2300755, 2300756 Original log message: Adding full bibliography for 2300754--2300756.cif.	2300754.cif
297933	2025-03-01	cif/ Adding structures of 2300754, 2300755, 2300756 via cif-deposit CGI script.	2300754.cif