Crystallography Open Database

Information card for entry 3500007

Preview

Coordinates	3500007.cif

Structure parameters

Formula	C30 H54 N14 Ni O3 S
Calculated formula	C30 H48 N14 Ni O3 S
SMILES	CS(C)=O.C1CC[C@H]2[C@H](C1)[NH2][Ni]13([NH2]2)([NH2][C@@H]2[C@@H]([NH2]3)CCCC2)[NH2][C@@H]2[C@@H]([NH2]1)CCCC2.[O-]c1ccnc2n1ncn2.[O-]c1ccnc2n1ncn2.CS(C)=O.C1CC[C@@H]2[C@@H](C1)[NH2][Ni]13([NH2]2)([NH2][C@H]2[C@H]([NH2]3)CCCC2)[NH2][C@H]2[C@H]([NH2]1)CCCC2.[O-]c1ccnc2n1ncn2.[O-]c1ccnc2n1ncn2
Authors of publication	Mohammad Abul Haj; Miguel Quirós; Juan M. Salas
Journal of publication	Personal communication to COD
Year of publication	2011
a	15.349 ± 0.003 Å
b	18.253 ± 0.004 Å
c	13.274 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3718.9 ± 1.4 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2234
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for all reflections	0.1057
Weighted residual factors for significantly intense reflections	0.0801
Goodness-of-fit parameter for all reflections	0.816
Goodness-of-fit parameter for significantly intense reflections	1.11
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.	3500007.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	3500007.cif
24563	2011-09-02	../uploads/cif-deposit/cod/cif Adding structures of 3500007 via cif-deposit CGI script.	3500007.cif