Crystallography Open Database

Information card for entry 1557244

Preview

Coordinates	1557244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H126 Mn3 N12 O27
Calculated formula	C75 H66 Mn3 N12 O12
Title of publication	MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.
Authors of publication	Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.
Journal of publication	Faraday discussions
Year of publication	2021
Journal volume	225
Journal issue	0
Pages of publication	84 - 99
a	12.323 ± 0.003 Å
b	32.145 ± 0.006 Å
c	12.931 ± 0.003 Å
α	90°
β	93.58 ± 0.03°
γ	90°
Cell volume	5112 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.1983
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71092 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261710 (current)	2021-02-05	cif/ Updating files of 1557244, 1557245, 1557246, 1557247, 1557248, 1557249, 1557250, 1557251 Original log message: Adding full bibliography for 1557244--1557251.cif.	1557244.cif
247882	2020-02-05	cif/ Adding structures of 1557244, 1557245, 1557246, 1557247, 1557248, 1557249, 1557250, 1557251 via cif-deposit CGI script.	1557244.cif