Crystallography Open Database

Information card for entry 4112642

Preview

Coordinates	4112642.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cr3(dpa)4(NCMe)2(PF6)2.2NCMe
Formula	C48 H44 Cr3 F12 N16 P2
Calculated formula	C48 H44 Cr3 F12 N16 P2
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	28.0572 ± 0.0019 Å
b	10.1744 ± 0.0007 Å
c	22.8994 ± 0.0016 Å
α	90°
β	124.674 ± 0.001°
γ	90°
Cell volume	5376 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0911
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.	4112642.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112642.cif
65051	2012-09-04	cif/ Adding structures of 4112642 via cif-deposit CGI script.	4112642.cif