Crystallography Open Database

Information card for entry 4500412

Preview

Coordinates	4500412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H48 Cl N5 Ni O6
Calculated formula	C22 H48 Cl N5 Ni O6
SMILES	C1C[NH]2[C@@H](C)CC(C)(C)[NH]3CC[NH]4[C@@H](C)CC(C)(C)[NH]1[Ni]1234[NH2][C@H](C(=O)O1)CC(C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	pH Values Dependent Helicity of 1D Homochiral Helical Chains
Authors of publication	Ou, Guang-Chuan; Feng, Xiao-Long; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	851
a	12.352 ± 0.002 Å
b	12.352 ± 0.002 Å
c	18.238 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2782.6 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500412.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500412.cif
34482	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500410, 4500411, 4500412, 4500413 via cif-deposit CGI script.	4500412.cif