Crystallography Open Database

Information card for entry 2241036

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Structure parameters

Formula	C16 H44 Cl5 Cr N4 O4 Zn
Calculated formula	C16 H44 Cl5 Cr N4 O4 Zn
SMILES	[Cr]123([OH2])([NH]4CC[NH]3C(C[C@@H]([NH]2CC[NH]1C(C[C@@H]4C)(C)C)C)(C)C)Cl.[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.O.[Cr]123([OH2])([NH]4CC[NH]3C(C[C@H]([NH]2CC[NH]1C(C[C@H]4C)(C)C)C)(C)C)Cl.[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.O
Title of publication	Crystal structure of <i>cis</i>-aquachlorido(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)chromium(III) tetrachloridozincate trihydrate from synchrotron data
Authors of publication	Moon, Dohyun; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	9
Pages of publication	1054 - 1057
a	9.101 ± 0.0018 Å
b	9.583 ± 0.0019 Å
c	17.007 ± 0.003 Å
α	81.73 ± 0.03°
β	75.8 ± 0.03°
γ	74.9 ± 0.03°
Cell volume	1383.2 ± 0.5 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 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	0.029
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.61 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181911 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10.	2241036.cif 2241036.hkl
153596	2015-08-22	cif/ hkl/ Adding structures of 2241036 via cif-deposit CGI script.	2241036.cif 2241036.hkl