Crystallography Open Database

Information card for entry 2236873

Preview

Coordinates	2236873.cif
Structure factors	2236873.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{(<i>E</i>)-3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropan-1-aminium} bis[μ-(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2- (hydroxyimino)propanamido(2-)]bis{[(<i>E</i>)-<i>N</i>-(3-amino- 2,2-dimethylpropyl)-2-(hydroxyimino)propanamide]copper(II)} bis((<i>E</i>)-{3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropyl}carbamate) acetonitrile disolvate
Formula	C70 H138 Cu2 N26 O20
Calculated formula	C70 H138 Cu2 N26 O20
SMILES	C1[NH2][Cu]23([NH2]CC(C)(CNC(=O)C(=N\O)\C)C)[N](O[Cu]45([N](=C(C)C(=O)N4CC(C)(C)C[NH2]5)O3)[NH2]CC(C)(C)CNC(=O)/C(=N/O)C)=C(C)C(=O)N2CC1(C)C.N(=C(\C(=O)NCC(C[NH3+])(C)C)C)/O.[O-]C(=O)NCC(C)(C)CNC(=O)/C(=N/O)C.CC#N.[NH3+]CC(C)(C)CNC(=O)C(=N\O)\C.O=C([O-])NCC(C)(C)CNC(=O)C(=N\O)\C.CC#N
Title of publication	Bis{(<i>E</i>)-3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropan-1-aminium} bis[μ-(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamido(2{-})]bis{[(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamide]copper(II)} bis((<i>E</i>)-{3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropyl}carbamate) acetonitrile disolvate
Authors of publication	Buvailo, Andrii I.; Pavlishchuk, Anna V.; Penkova, Larysa V.; Kotova, Natalia V.; Haukka, Matti
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m1480 - m1481
a	9.3077 ± 0.0003 Å
b	12.9458 ± 0.0006 Å
c	19.8381 ± 0.0006 Å
α	107.875 ± 0.001°
β	98.461 ± 0.002°
γ	92.718 ± 0.002°
Cell volume	2239.35 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181290 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68.	2236873.cif 2236873.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2236873.cif 2236873.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236873.cif 2236873.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2236873.cif 2236873.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236873.cif 2236873.hkl
71134	2013-01-18	cif/ Adding structures of 2236873 via cif-deposit CGI script.	2236873.cif