Crystallography Open Database

Information card for entry 4113376

Preview

Coordinates	4113376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H148 N2 Nd2 O12
Calculated formula	C88 H148 N2 Nd2 O12
SMILES	[N]12[Nd]([O]3CCCC3)([O]3CCCC3)([N]=1[Nd]2(Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Dinitrogen Reduction by Tm(II), Dy(II), and Nd(II) with Simple Amide and Aryloxide Ligands
Authors of publication	William J. Evans; Gaël Zucchi; Joseph W. Ziller
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10 - 11
a	12.2314 ± 0.0009 Å
b	12.9321 ± 0.001 Å
c	15.1594 ± 0.0011 Å
α	74.053 ± 0.001°
β	82.652 ± 0.001°
γ	74.06 ± 0.001°
Cell volume	2213.4 ± 0.3 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1329
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
178904 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33.	4113376.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 {}'	4113376.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113376.cif
66606	2012-09-12	cif/ Adding structures of 4113376 via cif-deposit CGI script.	4113376.cif