Crystallography Open Database

Information card for entry 4075111

Preview

Coordinates	4075111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H106 Al4 Nd2 O4
Calculated formula	C54 H106 Al4 Nd2 O4
SMILES	[CH3]1[Nd]23([CH3][Al]1(C)C)([CH3][Al]([CH3]2)(C)C)[O]=C(O[Nd]12([CH3][Al]([CH3]1)(C)C)([CH3][Al]([CH3]2)(C)C)[O]=C(O3)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Structure−Reactivity Relationships in Rare-Earth Metal Carboxylate-Based Binary Ziegler-Type Catalysts
Authors of publication	Fischbach, Andreas; Perdih, Franc; Herdtweck, Eberhardt; Anwander, Reiner
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	7
Pages of publication	1626
a	23.5611 ± 0.0002 Å
b	19.4031 ± 0.0001 Å
c	15.2363 ± 0.0001 Å
α	90°
β	113.59 ± 0.0003°
γ	90°
Cell volume	6383.32 ± 0.08 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0415
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178640 (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 4/07/51.	4075111.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4075111.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 {}'	4075111.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075111.cif
49078	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075111 via cif-deposit CGI script.	4075111.cif