Crystallography Open Database

Information card for entry 8104950

Preview

Coordinates	8104950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.71 H32.57 N9.86 O15 P3 Ru3 S3
Calculated formula	C25.7143 H32.5714 N9.85714 O15 P3 Ru3 S3
Title of publication	Synthesis and crystal structure of nonacarbonyltris[(2-thia-1,3,5-triaza-7-phosphatricylco[3.3.1.1]decane-κ1 P)-2,2-dioxide]triruthenium(0) – acetonitrile (7/6), C25.71H32.57N9.86O15P3S3Ru3
Authors of publication	Ebong, Wisdom; Muniz, Alexandra E.; Khan, David R.; Unruh, Daniel K.; Yarbrough, Jason C.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	17 - 21
a	37.24213 ± 0.00009 Å
b	37.24213 ± 0.00009 Å
c	11.64828 ± 0.00003 Å
α	90°
β	90°
γ	120°
Cell volume	13991.4 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274113 (current)	2022-03-30	cif/ Adding structures of 8104950 via cif-deposit CGI script.	8104950.cif