Crystallography Open Database

Information card for entry 1517190

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Coordinates	1517190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C145 H234 N48 Ni16 O96 S8
Calculated formula	C145 H136 N48 Ni16 O96 S8
SMILES	[Ni]12([OH]3[Ni]456([OH]2[Ni]278([OH]1[Ni]13([OH]42)([OH2])[n]2ccn(c3cccc(n4c[n]([Ni]9%10([OH]%11[Ni]%12%13([OH]%14[Ni]([OH]9[Ni]%11%14([OH2])([OH2])OS(=O)(=O)O%13)([OH]%10%12)([OH2])([n]9cn(c%10cccc(n%11cc[n]5c%11)c%10)cc9)[n]5cn(cc5)c5cc(n9c[n]6cc9)ccc5)([n]5cn(cc5)c5cccc(n6c[n]7cc6)c5)[n]5cn(cc5)c5cc(n6c[n]8cc6)ccc5)([OH2])[n]5ccn(c5)c5cccc(n6c[n]1cc6)c5)cc4)c3)c2)[OH2])[OH2])([OH2])([OH2])[OH2].[Ni]1234([OH2])[OH]5[Ni]6([OH]7[Ni]895([OH]2[Ni]27([OH]16)([OH2])[n]1cn(cc1)c1cc(n5c[n]([Ni]67%10([OH]%11[Ni]%12([OH]%13[Ni]%14%11([OH]6[Ni]%13([OH]7%12)([OH2])(OS(=O)(=O)O%10)OS(=O)(=O)O%14)([n]6cn(c7cc(n%10c[n]8cc%10)ccc7)cc6)[n]6cn(c7cc(n8c[n]9cc8)ccc7)cc6)([OH2])([n]6cn(c7cc(n8c[n]3cc8)ccc7)cc6)[n]3cn(c6cc(n7c[n]4cc7)ccc6)cc3)[n]3cn(c4cc(n6c[n]2cc6)ccc4)cc3)cc5)ccc1)[OH2])([OH2])([OH2])OS(=O)(=O)[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC.O.O.O.O.O.O.O.O.O
Title of publication	SO42−anion directed hexagonal-prismatic cages via cooperative C‒H⋯O hydrogen bonds
Authors of publication	Pang, Jiandong; Jiang, Feilong; Yuan, Daqiang; Zheng, Jun; Wu, Mingyan; Liu, Guoliang; Su, Kongzhao; Hong, Maochun
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	11
Pages of publication	4163
a	44.0087 ± 0.0006 Å
b	20.5888 ± 0.0003 Å
c	26.8381 ± 0.0003 Å
α	90°
β	119.998 ± 0.001°
γ	90°
Cell volume	21060.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (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 1.	1517190.cif
124662	2014-10-06	cif/ Updating files of 1517188, 1517189, 1517190, 1517191, 1517192 Original log message: Adding full bibliography for 1517188--1517192.cif.	1517190.cif
120584	2014-07-19	cif/ Adding structures of 1517188, 1517189, 1517190, 1517191, 1517192 via cif-deposit CGI script.	1517190.cif