Crystallography Open Database

Information card for entry 7046109

Preview

Coordinates	7046109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 Cl8 N12 Sm2
Calculated formula	C60 H52 Cl8 N12 Sm2
Title of publication	Bismuth as a versatile cation for luminescence in coordination polymers from BiX<sub>3</sub>/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides.
Authors of publication	Sorg, Jens R.; Wehner, Tobias; Matthes, Philipp R.; Sure, Rebecca; Grimme, Stefan; Heine, Johanna; Müller-Buschbaum, Klaus
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	23
Pages of publication	7669 - 7681
a	8.7594 ± 0.0004 Å
b	20.009 ± 0.0009 Å
c	17.2945 ± 0.0008 Å
α	90°
β	92.855 ± 0.001°
γ	90°
Cell volume	3027.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0617
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229885 (current)	2019-11-17	cif/ Updating files of 7046099, 7046100, 7046101, 7046102, 7046103, 7046104, 7046105, 7046106, 7046107, 7046108, 7046109 Original log message: Adding full bibliography for 7046099--7046109.cif.	7046109.cif
207472	2018-04-25	cif/ Adding structures of 7046099, 7046100, 7046101, 7046102, 7046103, 7046104, 7046105, 7046106, 7046107, 7046108, 7046109 via cif-deposit CGI script.	7046109.cif