Crystallography Open Database

Information card for entry 7224178

Preview

Coordinates	7224178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 Br2 Cl3 I4 N2 O2 Ru
Calculated formula	C13 H9 Br2 Cl3 I2 N2 O2 Ru
SMILES	II.Br[Ru]1(Br)([n]2ccccc2c2[n]1cccc2)(C#[O])C#[O].ClC(Cl)Cl
Title of publication	Fine-tuning halogen bonding properties of diiodine through halogen‒halogen charge transfer ‒ extended [Ru(2,2′-bipyridine)(CO)2X2]·I2systems (X = Cl, Br, I)
Authors of publication	Ding, Xin; Tuikka, Matti J.; Hirva, Pipsa; Kukushkin, Vadim Yu.; Novikov, Alexander S.; Haukka, Matti
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	11
Pages of publication	1987
a	6.6553 ± 0.0001 Å
b	16.3426 ± 0.0004 Å
c	10.2145 ± 0.0002 Å
α	90°
β	97.865 ± 0.001°
γ	90°
Cell volume	1100.53 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
181611 (current)	2016-04-05	cif/ Updating files of 7224177, 7224178, 7224179, 7224180, 7224181, 7224182, 7224183, 7224184 Original log message: Adding full bibliography for 7224177--7224184.cif.	7224178.cif
176307	2016-02-10	cif/ Adding structures of 7224177, 7224178, 7224179, 7224180, 7224181, 7224182, 7224183, 7224184 via cif-deposit CGI script.	7224178.cif