Crystallography Open Database

Information card for entry 1508363

Preview

Coordinates	1508363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H88 N24 Ni6 O19 S2
Calculated formula	C94 H76 N24 Ni6 O19 S2
Title of publication	An Unsymmetrical Trinickel Metal Complex with 4-Sulfobenzoate Axial Ligand: [Ni3(dpa)4(4-sb)(H2O)]x3H2O
Authors of publication	Zheng, Xiao-Feng; Zhu, Long-Guan
Journal of publication	Crystals
Year of publication	2011
Journal volume	1
Journal issue	3
Pages of publication	120 - 127
a	15.525 ± 0.0014 Å
b	22.703 ± 0.002 Å
c	31.993 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	11276.4 ± 1.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1514
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.26
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1508363.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508363.cif
68796	2012-11-20	cif/ Adding structures of 1508363 via cif-deposit CGI script.	1508363.cif