Crystallography Open Database

Information card for entry 7227974

Preview

Coordinates	7227974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H31 Cl I N5 Pt
Calculated formula	C26.5 H31 Cl I N5 Pt
SMILES	[Pt]12([NH]=C(N=c3n2c(=NC(=[NH]1)C(C)(C)C)c(c3c1ccccc1)c1ccccc1)C(C)(C)C)Cl.ICI
Title of publication	Diiodomethane as Halogen Bond Donor toward Metal-bound Halides
Authors of publication	Novikov, Alexander S.; Ivanov, Daniil M.; Avdontceva, Margarita S.; Kukushkin, Vadim Yu.
Journal of publication	CrystEngComm
Year of publication	2017
a	10.8895 ± 0.0002 Å
b	15.6795 ± 0.0004 Å
c	16.3632 ± 0.0003 Å
α	99.4445 ± 0.0018°
β	93.0501 ± 0.0015°
γ	93.7936 ± 0.0017°
Cell volume	2744.14 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7227974.cif
194680	2017-04-04	cif/ Adding structures of 7227974 via cif-deposit CGI script.	7227974.cif