Crystallography Open Database

Information card for entry 2012269

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Structure parameters

Chemical name	μ~2~-Peroxo-bis[trans-chloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)] bis(tetraphenylborate) diacetone solvate
Formula	C74 H100 B2 Cl2 Co2 N8 O4
Calculated formula	C74 H92 B2 Cl2 Co2 N8 O4
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[NH]2CC[NH]3[Co]42(OO[Co]256([NH]7CCC[NH]6CC[NH]5CCC[NH]2CC7)Cl)(Cl)[NH](CCC3)CC[NH]4C1.O=C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	μ-Peroxo-bis[<i>trans</i>-chloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)] bis(tetraphenylborate) diacetone solvate
Authors of publication	Lewis, Gareth R.; Wilson, Claire
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	10
Pages of publication	1159 - 1161
a	15.293 ± 0.002 Å
b	12.5644 ± 0.0013 Å
c	18.225 ± 0.002 Å
α	90°
β	92.61 ± 0.002°
γ	90°
Cell volume	3498.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0825
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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