Crystallography Open Database

Information card for entry 4070079

Preview

Coordinates	4070079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H40 Al2 N3 Tm
Calculated formula	C21 H40 Al2 N3 Tm
SMILES	[Tm]123456789%10([N]%11([Al](C)(C)[NH]%10[Al]([N]%101[C]6(=[C]7([C]8(=[C]9%10C)C)C)C)(C)C)[C]2(=[C]3([C]4(=[C]5%11C)C)C)C)C
Title of publication	Unusual Reactivity of a Tm-Pyrrolide/Aluminate Complex with a Metallocene-Type Structural Motif
Authors of publication	Korobkov, Ilia; Gambarotta, Sandro
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	18
Pages of publication	5560
a	9.093 ± 0.002 Å
b	10.055 ± 0.002 Å
c	15.735 ± 0.004 Å
α	80.375 ± 0.003°
β	86.912 ± 0.003°
γ	63.563 ± 0.002°
Cell volume	1269.7 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0488
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1143
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
178589 (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 4/07/00.	4070079.cif
132563	2015-02-28	cif/ (antanas@koala.ibt.lt) Removed trailing "===END===" strings from values of '_refine_diff_density_rms' tag for 87 CIFs in range 4.	4070079.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 {}'	4070079.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070079.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070079.cif
40591	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070079, 4070080, 4070081 via cif-deposit CGI script.	4070079.cif