Crystallography Open Database

Information card for entry 4314777

Preview

Coordinates	4314777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H38 N13 Nb3 O5.5 S9
Calculated formula	C20 H33 N13 Nb3 O5.5 S9
Title of publication	Organometallic Trinuclear Niobium Cluster Complex in Aqueous Solution: Synthesis and Characterization of Niobium Complexes Containing Nb3(μ-η2:η2(perp.)-NCCH3)(μ2-O)36+ Cluster Core
Authors of publication	Hans Arni Nybo Joensen; Gro Kallehave Hansson; Svetlana G. Kozlova; Artem L. Gushchin; Inger Søtofte; Bee-Lean Ooi
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1720 - 1727
a	13.2686 ± 0.0018 Å
b	13.943 ± 0.002 Å
c	17.524 ± 0.002 Å
α	74.754 ± 0.003°
β	86.141 ± 0.003°
γ	62.668 ± 0.003°
Cell volume	2773.3 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1543
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.2582
Weighted residual factors for all reflections included in the refinement	0.3041
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4314777.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314777.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314777.cif
7920	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314777 via cif-deposit CGI script.	4314777.cif