Crystallography Open Database

Information card for entry 4341356

Preview

Coordinates	4341356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H36 Ba Cu4 I6 O6 S6
Calculated formula	C12 H36 Ba Cu4 I6 O6 S6
Title of publication	Novel barium-organic incorporated iodometalates: do they have template properties for constructing rare heterotrimetallic hybrids?
Authors of publication	Mishra, Shashank; Jeanneau, Erwann; Ledoux, Gilles; Daniele, Stéphane
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11721 - 11731
a	11.6196 ± 0.0007 Å
b	13.8378 ± 0.0007 Å
c	24.514 ± 0.001 Å
α	90°
β	95.817 ± 0.005°
γ	90°
Cell volume	3921.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for all reflections	0.1068
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4341356.cif
126959	2014-11-12	cif/ Updating files of 4341352, 4341353, 4341354, 4341355, 4341356, 4341357, 4341358, 4341359, 4341360, 4341361, 4341362 Original log message: Adding full bibliography for 4341352--4341362.cif.	4341356.cif
125752	2014-10-23	cif/ Adding structures of 4341356 via cif-deposit CGI script.	4341356.cif