Crystallography Open Database

Information card for entry 4121410

Preview

Coordinates	4121410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.96 H32.24 N3.32 O12.32 Zn3
Calculated formula	C51.96 H32.24 N3.32 O12.32 Zn3
Title of publication	Direct evidence for single-crystal to single-crystal switching of degree of interpenetration in a metal-organic framework.
Authors of publication	Aggarwal, Himanshu; Bhatt, Prashant M.; Bezuidenhout, Charl X.; Barbour, Leonard J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3776 - 3779
a	17.1323 ± 0.0014 Å
b	19.8444 ± 0.0016 Å
c	14.0625 ± 0.0012 Å
α	90°
β	96.159 ± 0.001°
γ	90°
Cell volume	4753.4 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121410.cif
107758	2014-03-22	cif/ Adding structures of 4121408, 4121409, 4121410 via cif-deposit CGI script.	4121410.cif