Crystallography Open Database

Information card for entry 4314849

Preview

Coordinates	4314849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H47 Ir P2
Calculated formula	C24 H47 Ir P2
SMILES	CC([P]1([IrH4]2c3c(cccc3C[P]2(C(C)(C)C)C(C)(C)C)C1)C(C)(C)C)(C)C
Title of publication	Dihydrogen/Dihydride or Tetrahydride? An Experimental and Computational Investigation of Pincer Iridium Polyhydrides
Authors of publication	Travis J. Hebden; Karen I. Goldberg; D. Michael Heinekey; Xiawei Zhang; Thomas J. Emge; Alan S. Goldman; Karsten Krogh-Jespersen
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1733 - 1742
a	11.558 ± 0.0006 Å
b	11.558 ± 0.0006 Å
c	9.5846 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1280.38 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	77
Hermann-Mauguin space group symbol	P 42
Hall space group symbol	P 4c
Residual factor for all reflections	0.0181
Residual factor for significantly intense reflections	0.0149
Weighted residual factors for significantly intense reflections	0.0338
Weighted residual factors for all reflections included in the refinement	0.0349
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
179228 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/48.	4314849.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314849.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314849.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314849.cif
7992	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314849 via cif-deposit CGI script.	4314849.cif