Crystallography Open Database

Information card for entry 4334987

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Coordinates	4334987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Br25 Na Tc12
Calculated formula	Br25 Na Tc12
SMILES	[Br]1[Tc]234(Br)[Br][Tc]562([Tc]278([Br][Tc]932(Br)[Br][Tc]89([Tc]145([Br]6)Br)([Br]7)Br)Br)Br.[Na+].[Br-].Br[Tc]1234[Br][Tc]564(Br)[Br][Tc]36(Br)([Br]1)[Tc]134([Br][Tc]654([Br][Tc]236([Br]1)Br)Br)Br
Title of publication	A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure
Authors of publication	Erik V. Johnstone; Daniel J. Grant; Frederic Poineau; Laura Fox; Paul M. Forster; Longzou Ma; Laura Gagliardi; Kenneth R. Czerwinski; Alfred P. Sattelberger
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5660 - 5662
a	9.5173 ± 0.0005 Å
b	10.5233 ± 0.0006 Å
c	11.1412 ± 0.0006 Å
α	83.67 ± 0.001°
β	73.729 ± 0.001°
γ	87.488 ± 0.001°
Cell volume	1064.51 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179452 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/49.	4334987.cif
100873	2014-02-07	cif/ Adding structures of 4334987 via cif-deposit CGI script.	4334987.cif