Crystallography Open Database

Information card for entry 7211112

Preview

Coordinates	7211112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140 H188 Cu6 N30 O38
Calculated formula	C104 H100 Cu6 N16 O20
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	19.4251 ± 0.0009 Å
b	36.589 ± 0.002 Å
c	37.762 ± 0.002 Å
α	90°
β	114.202 ± 0.004°
γ	90°
Cell volume	24480 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	7211112.cif
90208	2013-11-17	cif/ Adding structures of 7211111, 7211112 via cif-deposit CGI script.	7211112.cif