Crystallography Open Database

Information card for entry 1514159

Preview

Coordinates	1514159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H31 Cu3 N2.5 O21
Calculated formula	C31.998 H24 Cu3 N0.999 O20.001
Title of publication	The effect of pressure on the post-synthetic modification of a nanoporous metal-organic framework.
Authors of publication	McKellar, Scott C.; Graham, Alexander J.; Allan, David R.; Mohideen, M Infas H; Morris, Russell E.; Moggach, Stephen A.
Journal of publication	Nanoscale
Year of publication	2014
Journal volume	6
Journal issue	8
Pages of publication	4163 - 4173
a	18.5877 ± 0.0005 Å
b	18.5877 ± 0.0005 Å
c	6.874 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	2056.8 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	164
Hermann-Mauguin space group symbol	P -3 m 1
Hall space group symbol	-P 3 2"
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for all reflections	0.1599
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1514159.cif
108351	2014-03-30	cif/ Adding structures of 1514150, 1514151, 1514152, 1514153, 1514154, 1514155, 1514156, 1514157, 1514158, 1514159, 1514160, 1514161, 1514162, 1514163, 1514164, 1514165, 1514166 via cif-deposit CGI script.	1514159.cif