Crystallography Open Database

Information card for entry 4117326

Preview

Coordinates	4117326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O6 Pb S2
Calculated formula	C14 H16 O6 Pb S2
Title of publication	White Light Emission and Second Harmonic Generation from Secondary Group Participation (SGP) in a Coordination Network
Authors of publication	Jun He; Matthias Zeller; Allen D. Hunter; Zhengtao Xu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1553 - 1559
a	9.4828 ± 0.0011 Å
b	16.6237 ± 0.0019 Å
c	10.352 ± 0.0012 Å
α	90°
β	101.619 ± 0.002°
γ	90°
Cell volume	1598.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
178944 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117326.cif
74402	2013-02-27	cif/ Adding structures of 4117326 via cif-deposit CGI script.	4117326.cif