Crystallography Open Database

Information card for entry 4512107

Preview

Coordinates	4512107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H4 Li N O4 S
Calculated formula	H4 Li N O4 S
Title of publication	Polymorphism and Polytypism of α-LiNH4SO4Crystals. Monte Carlo Modeling Based on X-ray Diffuse Scattering
Authors of publication	Komornicka, Dorota; Wołcyrz, Marek; Pietraszko, Adam
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5784
a	10.179 ± 0.002 Å
b	4.9461 ± 0.001 Å
c	17.042 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	858 ± 0.3 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512107.cif
126854	2014-11-11	cif/ Updating files of 4512107, 4512108, 4512109, 4512110 Original log message: Adding full bibliography for 4512107--4512110.cif.	4512107.cif
125088	2014-10-08	cif/ Adding structures of 4512107, 4512108, 4512109, 4512110 via cif-deposit CGI script.	4512107.cif