Crystallography Open Database

Information card for entry 4318149

Preview

Coordinates	4318149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 F12 N4 O2 P4 Tc
Calculated formula	C50 H54 F12 N4 O2 P4 Tc
SMILES	CC#[N][Tc]([N]#CC)([N]#CC)([N]#CC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
Title of publication	Synthesis and Characterization of Technetiumtetrakis(acetonitrile)bis(triphenylphosphine) Cationic Complexes
Authors of publication	Evan Freiberg; William M. Davis; Alan Davison; Alun G. Jones
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3337 - 3339
a	16.6859 ± 0.0019 Å
b	16.5534 ± 0.0018 Å
c	20.086 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5547.9 ± 1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
189097 (current)	2016-12-13	cif/4 (antanas@echidna.ibt.lt) Marking attached hydrogen atoms.	4318149.cif
179261	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 4/31/81.	4318149.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318149.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318149.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' ) &	4318149.cif
14437	2011-03-10	../uploads/cif-deposit/cod/cif Adding structures of 4318149 via cif-deposit CGI script.	4318149.cif