Crystallography Open Database

Information card for entry 4514403

Preview

Coordinates	4514403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H20 Ca I2.4 O8
Calculated formula	C34 H20 Ca I2.4074 O8
Title of publication	Iodine Adsorption in Metal Organic Frameworks in the Presence of Humidity.
Authors of publication	Banerjee, Debasis; Chen, Xianyin; Lobanov, Sergey S.; Plonka, Anna M.; Chan, Xiaojun; Daly, John A.; Kim, Taejin; Thallapally, Praveen K.; Parise, John B.
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	13
Pages of publication	10622 - 10626
a	5.0799 ± 0.0002 Å
b	11.1129 ± 0.0005 Å
c	15.2119 ± 0.0004 Å
α	83.859 ± 0.003°
β	87.033 ± 0.003°
γ	83.521 ± 0.003°
Cell volume	847.68 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
227497 (current)	2019-11-12	cif/ Updating files of 4514403 Original log message: Adding full bibliography for 4514403.cif.	4514403.cif
207057	2018-03-23	cif/ Adding structures of 4514403 via cif-deposit CGI script.	4514403.cif