Crystallography Open Database

Information card for entry 7025947

Preview

Coordinates	7025947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 B F6 Ir N2
Calculated formula	C18 H22 B F6 Ir N2
SMILES	[B](F)(F)(F)[F-].[CH]12CC[CH]3=[CH]4CC[CH]=1[Ir]234(F)(F)([n]1ccccc1)[n]1ccccc1
Title of publication	Synthesis and characterisation of some iridium-carbonyl-fluoride complexes. Crystal structures of [IrF(CO){P(C6H4-2-CH3)3}2] and [IrF2(COD)py2][BF4].
Authors of publication	Fawcett, John; Harding, Duncan A. J.; Hope, Eric G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	25
Pages of publication	5827 - 5832
a	17.4108 ± 0.0015 Å
b	17.4108 ± 0.0015 Å
c	25.463 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7718.8 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179965 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/59.	7025947.cif
93360	2014-01-13	cif/ Adding structures of 7025946, 7025947 via cif-deposit CGI script.	7025947.cif