Crystallography Open Database

Information card for entry 7113064

Preview

Coordinates	7113064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H47 Mo N16 Ni2 S7
Calculated formula	C39 H47 Mo N16 Ni2 S7
Title of publication	Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)6}{NiL}2(NCS)]n.
Authors of publication	Mousavi, Maliheh; Béreau, Virgine; Desplanches, Cédric; Duhayon, Carine; Sutter, Jean-Pascal
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	40
Pages of publication	7519 - 7521
a	10.3601 ± 0.0004 Å
b	23.0402 ± 0.0008 Å
c	10.9979 ± 0.0005 Å
α	90°
β	108.947 ± 0.004°
γ	90°
Cell volume	2482.95 ± 0.18 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.059
Weighted residual factors for all reflections	0.0667
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7113064.cif
112231	2014-04-30	cif/ Adding structures of 7113064, 7113065, 7113066 via cif-deposit CGI script.	7113064.cif