Crystallography Open Database

Information card for entry 7027067

Preview

Coordinates	7027067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H32 Cl3 N6 O13 V
Calculated formula	C14 H32 Cl3 N6 O13 V
SMILES	[V]12345([N]6(CC[N]1(CC[N]2(CC6)CC(N)=[O]5)CC(N)=[O]4)CC(N)=[O]3)Cl.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.CO
Title of publication	Nitrogen versus oxygen co-ordination of carboxamide-functionalized triazacyclononane ligands in transition metal ion complexes
Authors of publication	Weyhermüller, Thomas; Weighardt, Karl; Chaudhuri, Phalguni
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	22
Pages of publication	3805
a	13.284 ± 0.003 Å
b	11.925 ± 0.003 Å
c	32.508 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5150 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for all reflections	0.1381
Weighted residual factors for significantly intense reflections	0.1319
Goodness-of-fit parameter for all reflections	1.147
Goodness-of-fit parameter for significantly intense reflections	1.175
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
179976 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/70.	7027067.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.	7027067.cif
94963	2014-01-28	cif/ Adding structures of 7027067, 7027068, 7027069, 7027070, 7027071 via cif-deposit CGI script.	7027067.cif