Crystallography Open Database

Information card for entry 1531037

Preview

Coordinates	1531037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C180 H48 O32 Zr6
Calculated formula	C180 H48 O32 Zr6
Title of publication	The first chiral diene-based metal‒organic frameworks for highly enantioselective carbon‒carbon bond formation reactions
Authors of publication	Sawano, Takahiro; Ji, Pengfei; McIsaac, Alexandra R.; Lin, Zekai; Abney, Carter W.; Lin, Wenbin
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7163
a	45.887 ± 0.008 Å
b	45.887 ± 0.008 Å
c	45.887 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	96620 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.518 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1531037.cif
170954	2015-12-09	cif/ Updating files of 1531037 Original log message: Adding full bibliography for 1531037.cif.	1531037.cif
156306	2015-09-15	cif/ Adding structures of 1531037 via cif-deposit CGI script.	1531037.cif