Crystallography Open Database

Information card for entry 7047696

Preview

Coordinates	7047696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H15 Br6 N2 O0.5 Pb
Calculated formula	C6 Br6 N2 O Pb
Title of publication	A facile synthesis of two new IR optical perovskites based on 1,4-diazabicyclo[2,2,2]octane with a high laser damage threshold.
Authors of publication	Song, Jun-Ling; Chen, Wen-Jun; Chu, Kai-Bin; Zhou, Yu-Hua
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	41
Pages of publication	14497 - 14502
a	9.7459 ± 0.0007 Å
b	9.7459 ± 0.0007 Å
c	14.2773 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	1174.41 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
229344 (current)	2019-11-17	cif/ Updating files of 7047695, 7047696 Original log message: Adding full bibliography for 7047695--7047696.cif.	7047696.cif
211305	2018-10-04	cif/ Adding structures of 7047695, 7047696 via cif-deposit CGI script.	7047696.cif