Crystallography Open Database

Information card for entry 7211111

Preview

Coordinates	7211111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H56 Cu3 N14 O18
Calculated formula	C48 H42 Cu3 N12 O16
Title of publication	Using hinged ligands to target structurally flexible copper(ii) MOFs
Authors of publication	Bloch, Witold M.; Doonan, Christian J.; Sumby, Christopher J.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	45
Pages of publication	9663
a	15.219 ± 0.003 Å
b	75.54 ± 0.015 Å
c	14.401 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	16556 ± 6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2618
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180442 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/11.	7211111.cif
90208	2013-11-17	cif/ Adding structures of 7211111, 7211112 via cif-deposit CGI script.	7211111.cif