Crystallography Open Database

Information card for entry 1515637

Preview

Coordinates	1515637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H88 N32 Ni4 O16
Calculated formula	C56 H88 N32 Ni4 O16
SMILES	[Ni]1234(ON(=[O]1)=O)n1c[n]5[Ni]67(ON(=O)=[O]6)([N]6=C(NCCC6)c5c1C1NCCC[N]2=1)[N]1=C(NCCC1)c1[n]7cn2[Ni]56(ON(=[O]5)=O)(n5c[n]7[Ni]89(ON(=[O]8)=O)([N]8=C(NCCC8)c7c5C5NCCC[N]6=5)[N]5=C(NCCC5)c5[n]9cn4c5C4=[N]3CCCN4)[N]3=C(NCCC3)c12.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Insight into the construction of metal‒organic polyhedra: metal‒organic cubes as a case study
Authors of publication	Alkordi, Mohamed H.; Belof, Jonathan L.; Rivera, Edwin; Wojtas, Lukasz; Eddaoudi, Mohamed
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1695
a	17.3775 ± 0.0012 Å
b	17.494 ± 0.0012 Å
c	24.6892 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	7505.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1346
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1688
Weighted residual factors for all reflections included in the refinement	0.2018
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515637.cif
111890	2014-04-28	cif/ Adding structures of 1515631, 1515632, 1515633, 1515634, 1515635, 1515636, 1515637, 1515638, 1515639, 1515640 via cif-deposit CGI script.	1515637.cif