Crystallography Open Database

Information card for entry 4114221

Preview

Coordinates	4114221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15.6 F3 Mn N3 O1.3
Calculated formula	C16 H15.6022 F3 Mn N3 O1.3011
Title of publication	A High-Frequency and High-Field EPR Study of New Azide and Fluoride Mononuclear Mn(III) Complexes
Authors of publication	Claire Mantel; Alia K. Hassan; Jacques Pécaut; Alain Deronzier; Marie-Noëlle Collomb; Carole Duboc-Toia
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12337 - 12344
a	10.0235 ± 0.0008 Å
b	9.8795 ± 0.0008 Å
c	16.5225 ± 0.0013 Å
α	90°
β	101.181 ± 0.002°
γ	90°
Cell volume	1605.1 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0819
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114221.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114221.cif
67506	2012-09-27	cif/ Adding structures of 4114221 via cif-deposit CGI script.	4114221.cif