Crystallography Open Database

Information card for entry 4108140

Preview

Coordinates	4108140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl14 Mo6 N2 O8
Calculated formula	C10 H10 Cl14 Mo6 N2 O8
SMILES	[Mo]1234567([Mo]89%10%11%12%13([Mo]%14%15%16%17%18%19(Cl)[Mo]%20%21%22%231([Mo]28%14(Cl)([Cl]%16%20)([Cl]4%21)([Cl]%10%17)[Cl]7%13)(Cl)[Mo]39%15(Cl)([Cl]5%11)([Cl]%12%18)([Cl]6%22)[Cl]%19%23)Cl)Cl.Oc1cc[nH+]cc1.Oc1cc[nH+]cc1.O.O.O.O.O.O
Title of publication	Reversible Emergence of a Self-Assembled Layered Structure From Three-Dimensional Isotropic Ionic Crystal of a Cluster Compound (4-HNC5H4OH)2Mo6Cl14 Driven By Absorption of Water and Alcohols
Authors of publication	Kei Inumaru; Takashi Kikudome; Hiroshi Fukuoka; Shoji Yamanaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10038 - 10039
a	17.1972 ± 0.0004 Å
b	9.7664 ± 0.0003 Å
c	20.8704 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3505.28 ± 0.16 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	2.704
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178827 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81.	4108140.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108140.cif
56476	2012-05-11	cif/ Adding structures of 4108140 via cif-deposit CGI script.	4108140.cif