Crystallography Open Database

Information card for entry 4336985

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Structure parameters

Formula	C28 H40 F24 K2 Ni O12
Calculated formula	C28 H40 F24 K2 Ni O12
SMILES	[Ni]123[O]4C(C(F)(F)F)(C(F)(F)F)C([O]1[K]15([O](C)CC[O]1C)([O](C)CC[O]5C)[O]2C(C(F)(F)F)(C(F)(F)F)C([O]3[K]124([O](C)CC[O]1C)[O](C)CC[O]2C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Title of publication	Structural and Electronic Properties of Old and New A2[M(pinF)2] Complexes
Authors of publication	Laleh Tahsini; Sarah E. Specht; June S. Lum; Joshua J. M. Nelson; Alexandra F. Long; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	14050 - 14063
a	10.9133 ± 0.0006 Å
b	18.093 ± 0.0009 Å
c	11.7857 ± 0.0007 Å
α	90°
β	96.89 ± 0.002°
γ	90°
Cell volume	2310.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336985.cif
179472	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336985.cif
103050	2014-02-25	cif/ Adding structures of 4336985 via cif-deposit CGI script.	4336985.cif