Crystallography Open Database

Information card for entry 7247458

Preview

Coordinates	7247458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 Mn N4 O6.5
Calculated formula	C9 H11 Mn N4 O6.5
Title of publication	Understanding the structural landscape of Mn-based MOFs formed with hinged pyrazole carboxylate linkers
Authors of publication	Smernik, Josephine F.; Gimeno-Fonquernie, Pol; Albalad, Jorge; Jones, Tyla S.; Young, Rosemary J.; Champness, Neil R.; Doonan, Christian J.; Evans, Jack D.; Sumby, Christopher J.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	47
Pages of publication	6539 - 6548
a	11.4647 ± 0.0004 Å
b	15.947 ± 0.0006 Å
c	13.4871 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2465.81 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
288791 (current)	2024-01-06	cif/ Updating files of 7247455, 7247456, 7247457, 7247458, 7247459, 7247460, 7247461, 7247462 Original log message: Adding full bibliography for 7247455--7247462.cif.	7247458.cif
286596	2023-09-29	cif/ Adding structures of 7247455, 7247456, 7247457, 7247458, 7247459, 7247460, 7247461, 7247462 via cif-deposit CGI script.	7247458.cif