Crystallography Open Database

Information card for entry 4300189

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Coordinates	4300189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H70 Cl4 N12 Ni2 O18
Calculated formula	C34 H66 Cl4 N12 Ni2 O18
SMILES	c12c(C[N]34[Ni]567([N]8(C1)CC[NH]5CC[NH]6CC8)[NH](CC4)CC[NH]7CC3)cc1c(c2)C[N]23[Ni]456([N]7(C1)CC[NH]4CC[NH]5CC7)[NH](CC2)CC[NH]6CC3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Coordination Chemistry of a Novel Tetramacrocyclic Ligand Derived from 1,4,7-Triazacyclononane: Synthesis, Structure, and Properties of Nickel(II) and Copper(II) Complexes
Authors of publication	Bim Graham; Martin J. Grannas; Milton T. W. Hearn; Christopher M. Kepert; Leone Spiccia; Brian W. Skelton; Allan H. White
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1092 - 1099
a	9.497 ± 0.003 Å
b	13.665 ± 0.005 Å
c	19.355 ± 0.006 Å
α	90°
β	100.57 ± 0.02°
γ	90 ± 0.009°
Cell volume	2469.2 ± 1.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections	1.931
Goodness-of-fit parameter for all reflections included in the refinement	2.321
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4300189.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300189.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300189.cif
19562	2011-05-20	cif/4 Updating CIFs and SQL entries with data downloaded from Issue 6 of Inorg. Chem. 2000	4300189.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300189.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4300189.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300189.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300189.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300189.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300189.cif