Crystallography Open Database

Information card for entry 1558901

Preview

Coordinates	1558901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H20 Fe6 N6 O32
Calculated formula	C48 H19.98 Fe6 N6 O32
Title of publication	Heterometallic Metal Organic Frameworks for Air Separation: A Computational Study
Authors of publication	Gopalsamy, Karuppasamy; Babarao, Ravichandar
Journal of publication	Industrial & Engineering Chemistry Research
Year of publication	2020
Journal volume	59
Journal issue	35
Pages of publication	15718 - 15731
a	21.966 ± 0.003 Å
b	21.966 ± 0.003 Å
c	21.966 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10599 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	218
Hermann-Mauguin space group symbol	P -4 3 n
Hall space group symbol	P -4n 2 3
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1
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
257105 (current)	2020-10-04	cif/ Updating files of 1558901 Original log message: Adding full bibliography for 1558901.cif.	1558901.cif
255868	2020-09-04	cif/ Updating files of 1558901 Original log message: Adding full bibliography for 1558901.cif.	1558901.cif
255608	2020-08-25	cif/ Adding structures of 1558901 via cif-deposit CGI script.	1558901.cif