Crystallography Open Database

Information card for entry 4318753

Preview

Coordinates	4318753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 Cl2 F6 N2 O2 P3 Tc
Calculated formula	C34 H28 Cl2 F6 N2 O2 P3 Tc
SMILES	c12[n](cccc2)[Tc]2(Cl)([O]=P1(c1ccccc1)c1ccccc1)(Cl)[n]1c(cccc1)P(c1ccccc1)(=[O]2)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Reduction of the Pertechnetate Anion with Bidentate Phosphine Ligands
Authors of publication	Evan Freiberg; William M. Davis; Terrence Nicholson; Alan Davison; Alun G. Jones
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5667 - 5674
a	28.813 ± 0.017 Å
b	7.859 ± 0.005 Å
c	15.229 ± 0.006 Å
α	90°
β	94.28 ± 0.03°
γ	90°
Cell volume	3439 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.274
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
179267 (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 4/31/87.	4318753.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318753.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318753.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' ) &	4318753.cif
15477	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318753 via cif-deposit CGI script.	4318753.cif