Crystallography Open Database

Information card for entry 4317071

Preview

Coordinates	4317071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H47 F3 In N3 O3 S
Calculated formula	C44 H47 F3 In N3 O3 S
SMILES	[In]([n]1c(/C(=N/c2c(cccc2C(C)C)C(C)C)c2ccccc2)cccc1C(=N\c1c(cccc1C(C)C)C(C)C)\c1ccccc1)OS(=O)(=O)C(F)(F)F
Title of publication	Harnessing Low-Valent Metal Centers through Non-Bonding Orbital Interactions
Authors of publication	Titel Jurca; Ilia Korobkov; Glenn P. A. Yap; Serge I. Gorelsky; Darrin S. Richeson
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10635 - 10641
a	9.036 ± 0.003 Å
b	17.395 ± 0.005 Å
c	27.183 ± 0.008 Å
α	90°
β	96.858 ± 0.004°
γ	90°
Cell volume	4242 ± 2 Å³
Cell temperature	202 ± 2 K
Ambient diffraction temperature	202 ± 2 K
Number of distinct elements	7
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	0.1297
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4317071.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 {}'	4317071.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317071.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317071.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' ) &	4317071.cif
10583	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317071 via cif-deposit CGI script.	4317071.cif