Test Crystallography Open Database

Information card for entry 2000008

2000007 << 2000008 >> 2000009

Preview

Coordinates	2000008.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Aqua(citric acid)(hydrogen citrato)calcium monohydrate
Formula	C12 H18 Ca O16
Calculated formula	C12 H18 Ca O16
Title of publication	Crystal structure of aqua(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HC6H5O7)(H3C6H5O7)(H2O)]·H2O, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HC6H5O7)(H2O)3]
Authors of publication	Kaduk, James A.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2020
Journal volume	76
Journal issue	10
Pages of publication	1689 - 1693
a	8.37267 ± 0.00011 Å
b	10.9032 ± 0.0003 Å
c	11.0629 ± 0.0003 Å
α	105.203 ± 0.0006°
β	100.685 ± 0.0004°
γ	110.71 ± 0.0003°
Cell volume	867.25 ± 0.04 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Weighted residual factors for significantly intense reflections	0.15496
Goodness-of-fit parameter for all reflections	2.352
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41307 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
1101 (current)	2025-07-01	cif/ Adding structures of 2000008, 2000009, 2000010 via cif-deposit CGI script.	2000008.cif