Crystallography Open Database

Information card for entry 4119846

4119845 << 4119846 >> 4119847

Preview

Coordinates	4119846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H87 F14 N9 Ni3 O
Calculated formula	C68 H87 F14 N9 Ni3 O
SMILES	[Ni]1234([n]5ccc(cc5c5[n]4c(cc(c5)C(C)(C)C)c4[n]2ccc(c4)C(C)(C)C)C(C)(C)C)[n]2c(c4[n]3c(c3[n]1ccc(c3)C(C)(C)C)cc(c4)C(C)(C)C)cc(cc2)C(C)(C)C.[Ni]12([Ni]([F]1)([F]2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.O1CCCC1.N#CC.N#CC.N#CC
Title of publication	A Five-Coordinate Nickel(II) Fluoroalkyl Complex as a Precursor to a Spectroscopically Detectable Ni(III) Species
Authors of publication	Cheng-Pan Zhang; Huan Wang; Axel Klein; Christian Biewer; Kathrin Stirnat; Yoshitaka Yamaguchi; Long Xu; Valente Gomez-Benitez; David A. Vicic
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8141 - 8144
a	25.819 ± 0.003 Å
b	11.1285 ± 0.0012 Å
c	25.279 ± 0.003 Å
α	90°
β	98.476 ± 0.003°
γ	90°
Cell volume	7184 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1635
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
178969 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/98.	4119846.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4119846.cif
104031	2014-03-10	cif/ Adding structures of 4119846 via cif-deposit CGI script.	4119846.cif