Crystallography Open Database

Information card for entry 4507519

Preview

Coordinates	4507519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.4 H8 O32.6 S4.4 Zr6.07
Calculated formula	C26.4 H8 O32.6 S4.4 Zr6.072
Title of publication	Zr- and Hf-Based Metal‒Organic Frameworks: Tracking Down the Polymorphism
Authors of publication	Bon, Volodymyr; Senkovska, Irena; Baburin, Igor A.; Kaskel, Stefan
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1231
a	53.68 ± 0.006 Å
b	53.68 ± 0.006 Å
c	53.68 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	154681 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2328
Weighted residual factors for all reflections included in the refinement	0.2403
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.88561 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4507519.cif
85547	2013-05-07	cif/ Adding structures of 4507517, 4507518, 4507519, 4507520, 4507521, 4507522 via cif-deposit CGI script.	4507519.cif