Crystallography Open Database

Information card for entry 7131079

Preview

Coordinates	7131079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N9 Zn2
Calculated formula	C13 H12 N9 Zn2
Title of publication	Formation of a meltable purinate metal-organic framework and its glass analogue.
Authors of publication	Bumstead, Alice M.; Castillo-Blas, Celia; Pakamorė, Ignas; Thorne, Michael F.; Sapnik, Adam F.; Chester, Ashleigh M.; Robertson, Georgina; Irving, Daniel J. M.; Chater, Philip A.; Keen, David A.; Forgan, Ross S.; Bennett, Thomas D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	6
Pages of publication	732 - 735
a	15.1336 ± 0.0005 Å
b	15.4532 ± 0.0005 Å
c	18.4151 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4306.6 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0514
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
283039 (current)	2023-05-05	cif/ Updating files of 7131079 Original log message: Adding full bibliography for 7131079.cif.	7131079.cif
279785	2022-12-08	cif/ Adding structures of 7131079 via cif-deposit CGI script.	7131079.cif