Crystallography Open Database

Information card for entry 4339004

Preview

Coordinates	4339004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H188 Cl4 Mn22 N6 O88 P8
Calculated formula	C113.8 H145.18 Mn22 O88 P8
Title of publication	Synthesis and characterization of a Mn22 single-molecule magnet and a [Mn22]n single-chain magnet.
Authors of publication	Brockman, Jonathan T.; Stamatatos, Theocharis C.; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Christou, George
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9160 - 9171
a	15.1 ± 0.003 Å
b	16.311 ± 0.003 Å
c	23.866 ± 0.004 Å
α	101.992 ± 0.002°
β	106.52 ± 0.002°
γ	94.217 ± 0.002°
Cell volume	5457.1 ± 1.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
179493 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/90.	4339004.cif
117062	2014-06-14	cif/ Adding structures of 4339004 via cif-deposit CGI script.	4339004.cif