Crystallography Open Database

Information card for entry 4312212

Preview

Coordinates	4312212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H16 Br4 N2 O2 Pb
Calculated formula	C4 H16 Br4 N2 O2 Pb
Title of publication	Unique Hydrogen Bonding Correlating with a Reduced Band Gap and Phase Transition in the Hybrid Perovskites (HO(CH2)2NH3)2PbX4 (X = I, Br)
Authors of publication	Nicolas Mercier; Sylvain Poiroux; Amédée Riou; Patrick Batail
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8361 - 8366
a	8.4625 ± 0.0006 Å
b	8.647 ± 0.001 Å
c	19.918 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1457.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
179161 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/22.	4312212.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312212.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312212.cif
3717	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312212 via cif-deposit CGI script.	4312212.cif