Crystallography Open Database

Information card for entry 4350575

Preview

Coordinates	4350575.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Mo2(DAniF)2]2Br4, 2CH2Cl2
Formula	C62 H64 Br4 Cl4 Mo4 N8 O8
Calculated formula	C62 H64 Br4 Cl4 Mo4 N8 O8
SMILES	N1(C=[N](c2ccc(OC)cc2)[Mo]234[Mo]51([Br][Mo]16([Br]5)[N](=CN(c5ccc(OC)cc5)[Mo]6(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)([Br]3)[Br]4)c1ccc(OC)cc1)N(c1ccc(OC)cc1)C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Strong electronic communication by direct metal-metal interaction in molecules with halide-bridged dimolybdenum pairs.
Authors of publication	Cotton, F. Albert; Liu, Chun Y.; Murillo, Carlos A.; Zhao, Qinliang
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	23
Pages of publication	9493 - 9501
a	11.8343 ± 0.0019 Å
b	12.405 ± 0.002 Å
c	23.934 ± 0.004 Å
α	90°
β	98.568 ± 0.003°
γ	90°
Cell volume	3474.4 ± 1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1111
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
239947 (current)	2019-11-25	cif/ Adding structures of 4350575, 4350576, 4350577 via cif-deposit CGI script.	4350575.cif