Crystallography Open Database

Information card for entry 7001913

7001912 << 7001913 >> 7001914

Preview

Coordinates	7001913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H79 Cl N18 Ni2 O5
Calculated formula	C41 H79 Cl N18 Ni2 O5
SMILES	C1C[NH]2[C@H](C)CC(C)(C)[NH]3CC[NH]4[C@H](C)CC(C)(C)[NH]1[Ni]234([N]#CN=C=N[Ni]123([NH]4CC[NH]1[C@H](C)CC(C)(C)[NH]2CC[NH]3[C@H](C)CC4(C)C)N=C=NC#N)N=C=NC#N.Cl(=O)(=O)(=O)[O-].O=CN(C)C
Title of publication	Constructions of 1D helical chains with left-handed/right-handed helicity: a correlation between the helicity of 1D chains and the chirality of building blocks
Authors of publication	Zheng, Xiao-Dan; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	34
Pages of publication	6802 - 6808
a	9.1595 ± 0.0001 Å
b	28.7807 ± 0.0003 Å
c	10.2646 ± 0.0001 Å
α	90°
β	104.542 ± 0.001°
γ	90°
Cell volume	2619.23 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0389
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
179717 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/19.	7001913.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001913.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001913.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7001913.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001913.cif