Crystallography Open Database

Information card for entry 7011972

7011971 << 7011972 >> 7011973

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Coordinates	7011972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H74 Co5 I N12 O20
Calculated formula	C90 H62 Co5 I N12 O20
SMILES	CC(=O)C.[I-].[Co]12345[O]6[Co]789Oc%10ccccc%10C=[N]7C([N]7[Co]%10%11%12([O]1[Co]1([N](=Cc%13c(O1)cccc%13)C([N]%10=Cc1c([O]8%12)cccc1)c1ccc(N(=O)=O)cc1)([O]%11c1ccccc1C=7)[O]2c1ccccc1C=[N]4C([N]1[Co]2(Oc4ccccc4C=[N]2C([N]5=Cc2c6cccc2)c2ccc(N(=O)=O)cc2)Oc2ccccc2C=1)c1ccc(N(=O)=O)cc1)[O]39)c1ccc(N(=O)=O)cc1.C(=O)(C)C
Title of publication	New pentanuclear mixed valence Co(ii)???Co(iii) complexes of ???short??? salen homologuesElectronic supplementary information (ESI) available: Table S1 (selected interatomic distances and angles for H2salNO2ben, [Co5(??3-OH)2(salNO2ben)4]I??CH3CO and [Co5(??3-OH)2(salClben)4]I??2DMF??CH2Cl2) and the expression for the magnetic susceptibility. See http://www.rsc.org/suppdata/dt/b2/b206221f/
Authors of publication	Chiari, Brunetto; Cinti, Antonio; Crispu, Ornella; Demartin, Francesco; Pasini, Alessandro; Piovesana, Olivo
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	24
Pages of publication	4672
a	15.771 ± 0.001 Å
b	25.007 ± 0.002 Å
c	23.185 ± 0.002 Å
α	90°
β	99.88 ± 0.01°
γ	90°
Cell volume	9008.2 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.061
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
209504 (current)	2018-08-09	cif/ Updating space group information in entries 4114756, 7008861, 7008862, 7010929, 7010930, 7011287, 7011972, 7011973, 7012416, 7114381, 7114382, 7115197, 7203928, 7204529, 7211170.	7011972.cif
179823	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/19.	7011972.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7011972.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011972.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011972.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011972.cif