Crystallography Open Database

Information card for entry 7048313

Preview

Coordinates	7048313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cr N4 Na O12
Calculated formula	C12 H16 Cr N4 Na O12
SMILES	C(=O)O[Cr](OC=O)(OC=O)(OC=O)(OC=O)OC=O.[Na+].[nH+]1c[nH]cc1.c1c[nH+]c[nH]1
Title of publication	Novel bimetallic MOF phosphors with an imidazolium cation: structure, phonons, high- pressure phase transitions and optical response.
Authors of publication	Ptak, Maciej; Zarychta, Bartosz; Stefańska, Dagmara; Ciupa, Aneta; Paraguassu, Waldeci
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	48
Journal issue	1
Pages of publication	242 - 252
a	9.261 ± 0.0004 Å
b	8.5585 ± 0.0003 Å
c	12.2971 ± 0.0005 Å
α	90°
β	91.923 ± 0.004°
γ	90°
Cell volume	974.12 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
223937 (current)	2019-11-07	cif/ Updating files of 7048313, 7048314, 7048315, 7048316 Original log message: Adding full bibliography for 7048313--7048316.cif.	7048313.cif
212422	2018-12-07	cif/ Adding structures of 7048313, 7048314, 7048315, 7048316 via cif-deposit CGI script.	7048313.cif