Crystallography Open Database

Information card for entry 4073216

Preview

Coordinates	4073216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 N2 O Sm
Calculated formula	C34 H56 N2 O Sm
Title of publication	Reactivity of (C5Me5)2Sm(THF)2with Nitriles: C−C Bond Cleavage To Form Cyanide Complexes
Authors of publication	Evans, William J.; Montalvo, Elizabeth; Foster, Samuel E.; Harada, Kimberly A.; Ziller, Joseph W.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	11
Pages of publication	2904
a	16.4213 ± 0.0013 Å
b	12.2471 ± 0.001 Å
c	16.9408 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3407 ± 0.5 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178621 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/32.	4073216.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4073216.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 {}'	4073216.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073216.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073216.cif
46223	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073216, 4073217, 4073218, 4073219 via cif-deposit CGI script.	4073216.cif