Crystallography Open Database

Information card for entry 7220768

7220767 << 7220768 >> 7220769

Preview

Coordinates	7220768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 Cl2 N2 O8
Calculated formula	C8 H18 Cl2 N2 O8
Title of publication	Temperature-induced reversible structural phase transition of 1,4-dimethyl-1,4-diazabicyclo[2.2.2]octane bis(perchlorate)
Authors of publication	chen, lizhuang; Cao, Xing-Xing; Huang, Deng-Deng; Pan, Qi-Jian
Journal of publication	RSC Adv.
Year of publication	2015
a	15.5417 ± 0.0014 Å
b	13.3677 ± 0.0012 Å
c	20.7728 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4315.7 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220768.cif
139212	2015-06-14	cif/ Adding structures of 7220768, 7220769, 7220770 via cif-deposit CGI script.	7220768.cif