Crystallography Open Database

Information card for entry 7127111

Preview

Coordinates	7127111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H66 Br0.47 Cl0.62 I3.91 O5 P4 Yb
Calculated formula	C74 H63 Br0.469 Cl0.622 I3.909 O5 P4 Yb
Title of publication	Enhancing the barrier height for Yb(III) single-ion magnets by modulating axial ligand fields.
Authors of publication	Borah, Aditya; Dey, Sourav; Gupta, Sandeep K.; Walawalkar, Mrinalini G.; Rajaraman, Gopalan; Murugavel, Ramaswamy
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	79
Pages of publication	11879 - 11882
a	13.9941 ± 0.0002 Å
b	15.4903 ± 0.0003 Å
c	17.781 ± 0.0004 Å
α	89.738 ± 0.002°
β	84.044 ± 0.002°
γ	80.588 ± 0.001°
Cell volume	3781.72 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
260640 (current)	2021-01-07	cif/ Updating files of 7127109, 7127110, 7127111 Original log message: Adding full bibliography for 7127109--7127111.cif.	7127111.cif
255633	2020-08-26	cif/ Adding structures of 7127109, 7127110, 7127111 via cif-deposit CGI script.	7127111.cif