Crystallography Open Database

Information card for entry 1514163

Preview

Coordinates	1514163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Cu3 O27
Calculated formula	C30 H18 Cu3 O21
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	18.2591 ± 0.0016 Å
b	18.2591 ± 0.0016 Å
c	6.6274 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	1913.5 ± 0.3 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Ambient diffracton pressure	0.2 kPa
Number of distinct elements	4
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	0.1949
Residual factor for significantly intense reflections	0.1102
Weighted residual factors for all reflections	0.2535
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.1122
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.	1514163.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.	1514163.cif