Crystallography Open Database

Information card for entry 1508050

Preview

Coordinates	1508050.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5'
Formula	C64 H110 Fe N2 Na O11 P3 Si
Calculated formula	C64 H110 Fe N2 Na O11 P3 Si
SMILES	[Fe]123([P](C(C)C)(C(C)C)c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)cccc4)[N]#N.[Na]123456([O]7CC[O]1CC[O]3CC[O]2CC7)[O]1CC[O]4CC[O]6CC[O]5CC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Triggering N(2) uptake via redox-induced expulsion of coordinated NH(3) and N(2) silylation at trigonal bipyramidal iron.
Authors of publication	Lee, Yunho; Mankad, Neal P.; Peters, Jonas C.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	7
Pages of publication	558 - 565
a	10.914 ± 0.002 Å
b	27.66 ± 0.005 Å
c	22.517 ± 0.004 Å
α	90°
β	90.607 ± 0.006°
γ	90°
Cell volume	6797 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1271
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.193
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508050.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 {}'	1508050.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508050.cif
62596	2012-07-09	cif/ Adding structures of 1508050 via cif-deposit CGI script.	1508050.cif