Crystallography Open Database

Information card for entry 4336632

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Coordinates	4336632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 Cl3 F6 Mo N6 P
Calculated formula	C31 H24 Cl3 F6 Mo N6 P
SMILES	Cl[Mo]1234([n]5ccccc5c5cccc([n]15)c1cccc[n]21)[n]1ccccc1c1cccc([n]31)c1cccc[n]41.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
Title of publication	Molecular and Electronic Structures of Six-Coordinate "Low-Valent" [M(Mebpy)3]0 (M = Ti, V, Cr, Mo) and [M(tpy)2]0 (M = Ti, V, Cr), and Seven-Coordinate [MoF(Mebpy)3](PF6) and [MX(tpy)2](PF6) (M = Mo, X = Cl and M = W, X = F)
Authors of publication	Mei Wang; Thomas Weyhermüller; Jason England; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12763 - 12776
a	9.548 ± 0.002 Å
b	19.208 ± 0.003 Å
c	17.058 ± 0.003 Å
α	90°
β	92.29 ± 0.02°
γ	90°
Cell volume	3125.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0389
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179469 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336632.cif
102638	2014-02-21	cif/ Adding structures of 4336632 via cif-deposit CGI script.	4336632.cif