Crystallography Open Database

Information card for entry 4106347

Preview

Coordinates	4106347.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[AuBr(dppe)]2.2acetone
Formula	C58 H60 Au2 Br2 O2 P4
Calculated formula	C58 H60 Au2 Br2 O2 P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)[Au]([P](c2ccccc2)(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Au]([P](CC1)(c1ccccc1)c1ccccc1)Br)Br.O=C(C)C.O=C(C)C
Title of publication	Molecular Accordion: Vapoluminescence and Molecular Flexibility in the Orange and Green Luminescent Crystals of the Dimer, Au2(μ-bis-(diphenylphosphino)ethane)2Br2
Authors of publication	Sang Ho Lim; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10229 - 10238
a	10.776 ± 0.002 Å
b	22.739 ± 0.004 Å
c	11.738 ± 0.002 Å
α	90°
β	106.848 ± 0.003°
γ	90°
Cell volume	2752.8 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0422
Weighted residual factors for all reflections included in the refinement	0.0444
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106347.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106347.cif
53147	2012-04-18	cif/ Adding structures of 4106347 via cif-deposit CGI script.	4106347.cif