Crystallography Open Database

Information card for entry 4064555

Preview

Coordinates	4064555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H82 Bi6 Br13 Cl6
Calculated formula	C53 H82 Bi6 Br13 Cl6
Title of publication	Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An Experimental and Computational Study
Authors of publication	Monakhov, Kirill Yu.; Zessin, Thomas; Linti, Gerald
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	10
Pages of publication	2844
a	14.844 ± 0.003 Å
b	14.935 ± 0.003 Å
c	22.894 ± 0.005 Å
α	75.71 ± 0.03°
β	76.26 ± 0.03°
γ	88.72 ± 0.03°
Cell volume	4774.1 ± 1.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1424
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	0.846
Diffraction radiation probe	x-ray
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
178539 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45.	4064555.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064555.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064555.cif
32943	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064553, 4064554, 4064555, 4064556 via cif-deposit CGI script.	4064555.cif