Crystallography Open Database

Information card for entry 1514158

Preview

Coordinates	1514158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32.5 Cu3 N3.5 O20
Calculated formula	C31.998 H25.002 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	18.5488 ± 0.0013 Å
b	18.5488 ± 0.0013 Å
c	6.9375 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2067.1 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Ambient diffracton pressure	0.3 kPa
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	0.0835
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for all reflections	0.0994
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	0.9979
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.	1514158.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.	1514158.cif