Crystallography Open Database

Information card for entry 7010699

Preview

Coordinates	7010699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl2 Mo N2 O10 P
Calculated formula	C33 H30 Cl2 Mo N2 O10 P
SMILES	[Mo]123456(OC(=O)C[N]5(O1)CC(=O)O2)OC(=O)C[N]6(O3)CC(=O)O4.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	New molybdenum(v) analogues of Amavadin and their redox properties
Authors of publication	Smith, Paul D.; Cooney, J. Jon A.; McInnes, Eric J. L.; Beddoes, Roy L.; Collison, David; Harben, Spencer M.; Helliwell, Madeleine; Mabbs, Frank E.; Mandel, Alexander; Powell, Annie K.; Garner, C. David
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	20
Pages of publication	3108
a	7.956 ± 0.01 Å
b	28.043 ± 0.006 Å
c	15.47 ± 0.01 Å
α	90°
β	91.54 ± 0.08°
γ	90°
Cell volume	3450 ± 5 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.1297
Goodness-of-fit parameter for significantly intense reflections	3.581
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.	7010699.cif
209483	2018-08-08	cif/7/01/ Removing a comment line that was accidentally concatenated to the last value of the _geom_torsion_publ_flag data item in entries 7010699, 7010700.	7010699.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.	7010699.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.	7010699.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.	7010699.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"	7010699.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010699.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010699.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010699.cif