Crystallography Open Database

Information card for entry 4312326

Preview

Coordinates	4312326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H60 B2 Cl4 F16 Ir2 P4 S4
Calculated formula	C70 H60 B2 Cl4 F16 Ir2 P4 S4
SMILES	[B](F)(F)(F)[F-].c1([P]2(c3ccccc3)[Ir]34[P](CC[S]3c3c(c(c(c(F)c3F)[S]3CC[P](c5ccccc5)(c5ccccc5)[Ir]53[P](CC[S]5c3c(c(c(c(F)c3F)[S]4CC2)F)F)(c2ccccc2)c2ccccc2)F)F)(c2ccccc2)c2ccccc2)ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Fine-Tuning the Weak-Link Approach: Effect of Ligand Electron Density on the Formation of Rhodium(I) and Iridium(I) Metallomacrocycles
Authors of publication	Martin S. Masar; Maxim V. Ovchinnikov; Chad A. Mirkin; Lev N. Zakharov; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	6851 - 6858
a	16.243 ± 0.002 Å
b	13.7234 ± 0.0018 Å
c	17.778 ± 0.002 Å
α	90°
β	112.203 ± 0.002°
γ	90°
Cell volume	3669 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0704
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179162 (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 4/31/23.	4312326.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312326.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312326.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' ) &	4312326.cif
5339	2011-01-04	../uploads/cif-deposit/cod/cif Adding structures of 4312326 via cif-deposit CGI script.	4312326.cif