Crystallography Open Database

Information card for entry 7016674

Preview

Coordinates	7016674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H66.75 Cl2 Fe N10.25 O8
Calculated formula	C50.5 H63 Cl2 Fe N10.25 O8
Title of publication	Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN')(3)(n+) (M = Mn, Fe, Co, Ni and Zn).
Authors of publication	Howson, Suzanne E.; Allan, Laura E. N.; Chmel, Nikola P.; Clarkson, Guy J.; Deeth, Robert J.; Faulkner, Alan D.; Simpson, Daniel H.; Scott, Peter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	40
Pages of publication	10416 - 10433
a	12.0388 ± 0.0004 Å
b	17.7032 ± 0.0006 Å
c	25.8524 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5509.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1504
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	0.814
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7016674.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016674.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016674.cif
28047	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7016673, 7016674, 7016675, 7016676, 7016677, 7016678, 7016679, 7016680 via cif-deposit CGI script.	7016674.cif