Crystallography Open Database

Information card for entry 4339710

Preview

Coordinates	4339710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H42 Mn6 N15 Na2 O17
Calculated formula	C20 H36 Mn6 N15 Na2 O17
SMILES	[O]123[Mn]456(N=N#N)[O]7CC8(C)C[O]9[Mn]%1117(N=N#N)[O]1CC%12(C[O]%13[Mn]%14([O]%15CC(C)(C[O]5[Mn]5%15[O]%15CC%16(C)C[O]5[Mn]21%13(N=N#N)[O](C%16)[Mn]39%15(N=N#N)[O]4C8)C[O]6%14)([O]%11C%12)N=N#N)C.O.[Na+].[Na+].O.O.O
Title of publication	Synthesis of a Mn6 cluster and its self-assembly of an azido-bridged polymer.
Authors of publication	Mondal, Kartik Chandra; Drew, Mike G. B.; Mukherjee, Partha Sarathi
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5625 - 5629
a	11.178 ± 0.011 Å
b	20.786 ± 0.012 Å
c	12.23 ± 0.02 Å
α	90°
β	115.784 ± 0.016°
γ	90°
Cell volume	2559 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1963
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.2918
Weighted residual factors for all reflections included in the refinement	0.3479
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
179500 (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 4/33/97.	4339710.cif
117495	2014-06-15	cif/ Adding structures of 4339710, 4339711 via cif-deposit CGI script.	4339710.cif