Crystallography Open Database

Information card for entry 4317075

Preview

Coordinates	4317075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H13 B Cl2 F15 Nb O Si
Calculated formula	C26 H13 B Cl2 F15 Nb O Si
SMILES	[Nb]1234(Cl)(Cl)(O[B](c5c(F)c(F)c(F)c(F)c5F)(c5c(F)c(F)c(F)c(F)c5F)c5c(F)c(F)c(F)c(F)c5F)[c]5([cH]1[cH]2[cH]3[cH]45)[Si](C)(C)C
Title of publication	Trapping Unstable Terminal M-O Multiple Bonds of Monocyclopentadienyl Niobium and Tantalum Complexes with Lewis Acids
Authors of publication	Javier Sánchez-Nieves; Luis M. Frutos; Pascual Royo; Obis Castaño; Eberhardt Herdtweck; Marta E. G. Mosquera
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10642 - 10648
a	10.9783 ± 0.0001 Å
b	11.7477 ± 0.0001 Å
c	12.4249 ± 0.0001 Å
α	88.2373 ± 0.0005°
β	86.5981 ± 0.0005°
γ	70.7876 ± 0.0003°
Cell volume	1510.42 ± 0.02 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
179250 (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 4/31/70.	4317075.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4317075.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4317075.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317075.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317075.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' ) &	4317075.cif
10587	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317075 via cif-deposit CGI script.	4317075.cif