Crystallography Open Database

Information card for entry 3000008

Preview

Coordinates	3000008.cif

Structure parameters

Formula	C54 H74 N14 Ni O24
Calculated formula	C54 H74 N14 Ni O24
SMILES	c1cc2ccc3c4c2[n](c1)[Ni]12([n]4ccc3)([n]3cccc4c3c3[n]2cccc3cc4)[n]2cccc3c2c2[n]1cccc2cc3.[O-]C(=O)Cn1c2C(=O)N(C)C(=O)N(c2nc1)C.[O-]C(=O)Cn1c2C(=O)N(C)C(=O)N(c2nc1)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Authors of publication	Alfonso Fernández-Botello; Miguel Quirós; Juan M. Salas
Journal of publication	Personal Communication to COD
a	27.063 ± 0.003 Å
b	16.349 ± 0.0013 Å
c	17.5384 ± 0.0015 Å
α	90°
β	125.301 ± 0.005°
γ	90°
Cell volume	6333.1 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176722 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3000008.cif
69511	2012-12-19	Some minor fixes in several CIFS and adding a few Fobs	3000008.cif
68979	2012-11-29	cif/ Updating files of 3000008 Original log message: Releasing structure 3000008 into public domain as published material.	3000008.cif