Crystallography Open Database

Information card for entry 7701867

Preview

Coordinates	7701867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H13 Cl2 Hg N O2 P S
Calculated formula	C7 H13 Cl2 Hg N O2 P S
Title of publication	The First Coordination Polymers with an [O]2[N]P(S)-Hg Segment: A Combined Experimental, Theoretical and Database Study of Covalent Bonds and Non-covalent Interactions
Authors of publication	Torabi, Elham; Pourayoubi, Mehrdad; Izadyar, Mohammad; Andreev, Pavel; Shchegravina, Ekaterina S.
Journal of publication	Dalton Transactions
Year of publication	2019
a	7.5816 ± 0.0003 Å
b	7.6514 ± 0.0004 Å
c	12.7568 ± 0.0005 Å
α	101.717 ± 0.004°
β	104.651 ± 0.004°
γ	102.378 ± 0.004°
Cell volume	672.9 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0592
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
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
227629 (current)	2019-11-12	cif/ Adding structures of 7701866, 7701867, 7701868 via cif-deposit CGI script.	7701867.cif