Crystallography Open Database

Information card for entry 7214346

Preview

Coordinates	7214346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H88 Cl6 N8 Ni3 O16
Calculated formula	C80 H88 Cl6 N8 Ni3 O16
SMILES	C1C[N]2(CC[N]3([Ni]42([N]1(Cc1ccc(cc1)C(=O)O)CC[N]4(CC3)Cc1ccc(cc1)C(=O)O)Cl)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O.Cl[Ni](Cl)([Cl-])[Cl-].C1C[N]2(CC[N]3(CC[N]4(CC[N]1(Cc1ccc(cc1)C(=O)O)[Ni]234Cl)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O
Title of publication	Self-assembly of discrete and polymeric metallosupramolecular architectures from cyclen-derived ligands
Authors of publication	Hawes, Chris S.; Batten, Stuart R.; Turner, David R.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	3737
a	16.298 ± 0.002 Å
b	16.298 ± 0.002 Å
c	30.945 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8220 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180474 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43.	7214346.cif
109291	2014-04-10	cif/ Adding structures of 7214343, 7214344, 7214345, 7214346, 7214347, 7214348 via cif-deposit CGI script.	7214346.cif