Crystallography Open Database

Information card for entry 4115012

Preview

Coordinates	4115012.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	00021a
Formula	C26 H30 Cr
Calculated formula	C26 H30 Cr
SMILES	[c]12([cH]3[cH]([c]45[c]16cccc4)[Cr]14782356[c]2([cH]1[cH]4[c]17[c]28cccc1)C(C)(C)C)C(C)(C)C
Title of publication	Spin-State Alteration from Sterically Enforced Ligand Rotation in Bis(indenyl)chromium(II) Complexes1
Authors of publication	Erik D. Brady; Jason S. Overby; M. Brett Meredith; Adam B. Mussman; Michael A. Cohn; Timothy P. Hanusa; Gordon T. Yee; Maren Pink
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9556 - 9566
a	9.7902 ± 0.0011 Å
b	10.9413 ± 0.0013 Å
c	10.6855 ± 0.0012 Å
α	90°
β	113.714 ± 0.002°
γ	90°
Cell volume	1048 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0677
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for all reflections	0.0885
Weighted residual factors for significantly intense reflections	0.0833
Goodness-of-fit parameter for all reflections	0.985
Goodness-of-fit parameter for significantly intense reflections	1.168
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
178921 (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 4/11/50.	4115012.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4115012.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115012.cif
68398	2012-10-26	cif/ Adding structures of 4115012 via cif-deposit CGI script.	4115012.cif