Crystallography Open Database

Information card for entry 2300676

Preview

Coordinates	2300676.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Magnesium bis(hydrogen maleate) hexahydrate
Formula	C8 H18 Mg O14
Calculated formula	C8 H18 Mg O14
SMILES	[O-]C(=O)/C=C\C(=O)O.[O-]C(=O)/C=C\C(=O)O.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	The advanced treatment of hydrogen bonding in quantum crystallography
Authors of publication	Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
Journal of publication	Journal of Applied Crystallography
Year of publication	2021
Journal volume	54
Journal issue	3
a	10.195 ± 0.002 Å
b	11.759 ± 0.002 Å
c	6.6206 ± 0.0013 Å
α	90°
β	103.67 ± 0.03°
γ	90°
Cell volume	771.2 ± 0.3 Å³
Cell temperature	14.9 ± 0.2 K
Ambient diffraction temperature	14.9 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0158
Residual factor for significantly intense reflections	0.0158
Weighted residual factors for all reflections	0.016
Weighted residual factors for significantly intense reflections	0.016
Goodness-of-fit parameter for all reflections	2.9139
Goodness-of-fit parameter for significantly intense reflections	2.9139
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.3532 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
264617 (current)	2021-04-28	cif/ hkl/ Adding structures of 2300676 via cif-deposit CGI script.	2300676.cif