Crystallography Open Database

Information card for entry 4001790

Preview

Coordinates	4001790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H12 Cl Mn7 N48 O5 Zn
Calculated formula	C18 H6 Cl0.75 Mn0.75 N24 O3 Zn2.61
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	18.8285 ± 0.0004 Å
b	18.8285 ± 0.0004 Å
c	18.8285 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6674.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.2086
Residual factor for significantly intense reflections	0.1991
Weighted residual factors for significantly intense reflections	0.494
Weighted residual factors for all reflections included in the refinement	0.5026
Goodness-of-fit parameter for all reflections included in the refinement	4.488
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
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.	4001790.cif
87823	2013-08-27	cif/ Adding structures of 4001790 via cif-deposit CGI script.	4001790.cif