Crystallography Open Database

Information card for entry 7017414

Preview

Coordinates	7017414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H60 Cl4 Fe2 N18 O20.5
Calculated formula	C66 H60 Cl4 Fe2 N18 O20.5
Title of publication	Partial spin crossover behaviour in a dinuclear iron(ii) triple helicate.
Authors of publication	Archer, Rosanna J.; Hawes, Chris S.; Jameson, Guy N. L.; McKee, Vickie; Moubaraki, Boujemaa; Chilton, Nicholas F.; Murray, Keith S.; Schmitt, Wolfgang; Kruger, Paul E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	45
Pages of publication	12368 - 12373
a	14.82 ± 0.04 Å
b	27.22 ± 0.08 Å
c	18.98 ± 0.06 Å
α	90°
β	107.88 ± 0.04°
γ	90°
Cell volume	7287 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.3104
Residual factor for significantly intense reflections	0.1242
Weighted residual factors for significantly intense reflections	0.26
Weighted residual factors for all reflections included in the refinement	0.3435
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	Synchrotron
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.	7017414.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7017414.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7017414.cif
31336	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7017414 via cif-deposit CGI script.	7017414.cif