Crystallography Open Database

Information card for entry 7117663

Preview

Coordinates	7117663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 Cl2 Mn5 O2 P4
Calculated formula	C28 H27 Cl2 Mn5 O2 P4
SMILES	[Mn]123456(P7[Mn]89%10%11%12(P%13[Mn]%14%15%16%17(P18)([P]2([Mn]128%187%13[cH]7[cH]1[cH]2[cH]8[cH]%187)[Mn]1278([cH]%13[cH]8[cH]7[cH]2[cH]1%13)(C#[O])C#[O])[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[cH]1[cH]6[cH]5[cH]4[cH]31.ClCCl
Title of publication	The synthesis of the heterocubane cluster [{CpMn}4(mu3-P)4] as a tetrahedral shaped starting material for the formation of polymeric coordination compounds
Authors of publication	Sebastian Heinl; Konrad Kiefer; Gabor Balazs; Claudia Wickleder; Manfred Scheer
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13474
a	11.9099 ± 0.0001 Å
b	14.821 ± 0.0001 Å
c	17.9552 ± 0.0002 Å
α	90°
β	106.097 ± 0.001°
γ	90°
Cell volume	3045.13 ± 0.05 Å³
Cell temperature	123.05 ± 0.1 K
Ambient diffraction temperature	123.05 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	0.867
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171425 (current)	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries.	7117663.cif
153764	2015-08-28	cif/ Adding structures of 7117660, 7117661, 7117662, 7117663, 7117664, 7117665, 7117666 via cif-deposit CGI script.	7117663.cif