Crystallography Open Database

Information card for entry 7010294

Preview

Coordinates	7010294.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C21 H21 Cr F6 P
Calculated formula	C21 H21 Cr F6 P
SMILES	[Cr]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[c]4([cH]5[cH]6%12)c1ccc(cc1)C)[cH]1[cH]7[cH]8[cH]9[cH]%10[c]1%11C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis, redox chemistry and EPR spectroscopy of the mixed-sandwich complexes (η-arene)(η-cycloheptatrienyl)metal(z+) (M = Cr or Mo; z = 1 or 2): crystal structures of the redox pair [Cr(η-C6H5Me)(η-C7H6C6H4Me-4)][PF6]n (n = 1 or 2)
Authors of publication	Beddoes, Roy L.; Elwell, Mark S.; Mabbs, Frank E.; McInnes, Eric J. L.; Roberts, Andrew; Sarwar, M. Fahad; Whiteley, Mark W.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	24
Pages of publication	4669
a	13.019 ± 0.003 Å
b	27.297 ± 0.008 Å
c	11.095 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3942.9 ± 1.8 Å³
Cell temperature	295.2 K
Ambient diffraction temperature	295.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for all reflections	0.0471
Weighted residual factors for significantly intense reflections	0.045
Goodness-of-fit parameter for all reflections	2.762
Goodness-of-fit parameter for significantly intense reflections	3.402
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7010294.cif
209484	2018-08-08	cif/7/ Homogenising atom site labels in entries 7010294, 7010699, 7011101, 7011102, 7012317, 7150262, 7151158 in order to relate data from different loops.	7010294.cif
209482	2018-08-08	cif/7/ Correcting the data name order in the GEOM_TORSION loop in entries 7009312, 7009313, 7010294, 7010699, 7010700, 7010847, 7011101, 7011102, 7011635, 7012317, 7051243, 7150262, 7150263, 7150403, 7150517, 7151158, 7203878, 7204350, 7204351.	7010294.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010294.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.	7010294.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7010294.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010294.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010294.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010294.cif