Crystallography Open Database

Information card for entry 7011913

7011912 << 7011913 >> 7011914

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Coordinates	7011913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H52 Cl Cu2 Fe N14 O12
Calculated formula	C42 H52 Cl Cu2 Fe N14 O12
SMILES	[Cu]123([N]#C[Fe](C#[N][Cu]456[N](Cc7[n]4cccc7)(Cc4[n]5cccc4)Cc4[n]6cccc4)(C#N)(C#N)(C#N)C#N)[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O
Title of publication	Synthesis, crystal structures and magnetic properties of linear and bent trinuclear complexes formed by hexacyanometallates and copper(ii) complexes
Authors of publication	Parker, Richard J.; Lu, Kevin D.; Batten, Stuart R.; Moubaraki, Boujemaa; Murray, Keith S.; Spiccia, Leone; Cashion, John D.; Rae, A. David; Willis, Anthony C.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	19
Pages of publication	3723
a	12.665 ± 0.002 Å
b	12.665 Å
c	27.86 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3870.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	7
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections	1.35
Goodness-of-fit parameter for all reflections included in the refinement	1.41
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7011913.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"	7011913.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011913.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011913.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011913.cif