Crystallography Open Database

Information card for entry 2243580

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Coordinates	2243580.cif
Original IUCr paper	HTML

Structure parameters

Common name	Dipotassium rubidium citrate monohydrate
Chemical name	Dipotassium rubidium citrate monohydrate
Formula	C6 H7 K2.108 O8 Rb0.892
Calculated formula	C6 H7 K2.107 O8 Rb0.893
Title of publication	Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Authors of publication	Cigler, Andrew J.; Kaduk, James A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	10
Pages of publication	1566 - 1571
a	7.2407 ± 0.001 Å
b	11.8145 ± 0.0003 Å
c	13.062 ± 0.002 Å
α	90°
β	98.334 ± 0.007°
γ	90°
Cell volume	1105.6 ± 0.2 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Weighted residual factors for significantly intense reflections	0.03327
Goodness-of-fit parameter for all reflections	1.884
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.70932 Å
Diffraction radiation type	Kα~1,2~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255926 (current)	2020-09-05	cif/ Adding structures of 2243580, 2243581, 2243582, 2243583, 2243584, 2243585, 2243586, 2243587 via cif-deposit CGI script.	2243580.cif