Crystallography Open Database

Information card for entry 7012317

Preview

Coordinates	7012317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H33 B F4 Mo O2 P2
Calculated formula	C35 H33 B F4 Mo O2 P2
SMILES	[Mo]12345([CH]6=[CH]1CC[CH]2=[CH]3CC46)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)C[P]5(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Synthesis, structure and hapticity interconversion reactions of pentahapto-bonded cyclooctadienyl complexes of molybdenumElectronic supplementary information (ESI) available: 1H and 13C NMR data for [Mo(CO)2(L')(L2)(η3-C8H11) 8a, 9a 11a, 12a, 3b, 8b, 9b, 10b, 11b, 12b. See http://www.rsc.org/suppdata/dt/b2/b209975f/
Authors of publication	Spencer, Dale M.; Beddoes, Roy L.; Helliwell, Madeleine; Whiteley, Mark W.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	4
Pages of publication	638
a	10.182 ± 0.004 Å
b	16.698 ± 0.004 Å
c	19.141 ± 0.006 Å
α	90°
β	94.86 ± 0.03°
γ	90°
Cell volume	3242.6 ± 1.8 Å³
Cell temperature	295.2 K
Ambient diffraction temperature	295.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.0695
Goodness-of-fit parameter for significantly intense reflections	2.383
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209484 (current)	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.	7012317.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.	7012317.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.	7012317.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.	7012317.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"	7012317.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012317.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012317.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012317.cif