Crystallography Open Database

Information card for entry 4001789

Preview

Coordinates	4001789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H12 Cl Mn7 N48 O5
Calculated formula	C36 H12 Cl1.5 Mn6.882 N48 O6
Title of publication	Quantification of Site-Specific Cation Exchange in Metal‒Organic Frameworks Using Multi-Wavelength Anomalous X-ray Dispersion
Authors of publication	Brozek, Carl K.; Cozzolino, Anthony F.; Teat, Simon J.; Chen, Yu-Sheng; Dincă, Mircea
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	15
Pages of publication	2998
a	18.9153 ± 0.0005 Å
b	18.9153 ± 0.0005 Å
c	18.9153 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6767.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.1676
Residual factor for significantly intense reflections	0.1551
Weighted residual factors for significantly intense reflections	0.3978
Weighted residual factors for all reflections included in the refinement	0.428
Goodness-of-fit parameter for all reflections included in the refinement	1.912
Diffraction radiation wavelength	0.7749 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001789.cif
87822	2013-08-27	cif/ Adding structures of 4001789 via cif-deposit CGI script.	4001789.cif