Crystallography Open Database

Information card for entry 4112635

Preview

Coordinates	4112635.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cr3(dpa)4(NCO)F]PF6,3CH2Cl2
Formula	C44 H38 Cl6 Cr3 F7 N13 O P
Calculated formula	C44 H38 Cl6 Cr3 F7 N13 O P
SMILES	[Cr]1234([Cr]5678[Cr](F)([n]9c(N8c8[n]3cccc8)cccc9)([n]3c(N7c7[n]2cccc7)cccc3)([n]2ccccc2N5c2[n]4cccc2)[n]2c(N6c3[n]1cccc3)cccc2)N=C=O.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl.ClCCl
Title of publication	Molecular and Electronic Structures by Design: Tuning Symmetrical and Unsymmetrical Linear Trichromium Chains
Authors of publication	John F. Berry; F. Albert Cotton; Tongbu Lu; Carlos A. Murillo; Brian K. Roberts; Xiaoping Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	7082 - 7096
a	17.31 ± 0.002 Å
b	16.038 ± 0.002 Å
c	19.006 ± 0.003 Å
α	90°
β	90.782 ± 0.003°
γ	90°
Cell volume	5275.9 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	8
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	0.0867
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178897 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/26.	4112635.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112635.cif
65044	2012-09-04	cif/ Adding structures of 4112635 via cif-deposit CGI script.	4112635.cif