Crystallography Open Database

Information card for entry 4000713

Preview

Coordinates	4000713.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	C12 H0 Mn2 N16 Nb O6
Calculated formula	C12 Mn2 N16 Nb O6
Title of publication	Multifunctional Magnetic Molecular {[MnII(urea)2(H2O)]2[NbIV(CN)8]}nSystem: Magnetization-Induced SHG in the Chiral Polymorph
Authors of publication	Pinkowicz, Dawid; Podgajny, Robert; Nitek, Wojciech; Rams, Michał; Majcher, Anna Małgorzata; Nuida, Tomohiro; Ohkoshi, Shin-ichi; Sieklucka, Barbara
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	1
Pages of publication	21
a	10.45 ± 0.005 Å
b	10.45 ± 0.005 Å
c	22.736 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	2482.8 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000713.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000713.cif
34910	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000713 via cif-deposit CGI script.	4000713.cif