Crystallography Open Database

Information card for entry 1557245

Preview

Coordinates	1557245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H84 Cl18 Mn3 N12 O12
Calculated formula	C77 H70 Cl4 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	12.313 ± 0.003 Å
b	31.877 ± 0.006 Å
c	12.954 ± 0.003 Å
α	90°
β	92.93 ± 0.03°
γ	90°
Cell volume	5078 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.141
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.2925
Weighted residual factors for all reflections included in the refinement	0.3127
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.7108 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.	1557245.cif
247882	2020-02-05	cif/ Adding structures of 1557244, 1557245, 1557246, 1557247, 1557248, 1557249, 1557250, 1557251 via cif-deposit CGI script.	1557245.cif