Crystallography Open Database

Information card for entry 8101919

8101918 << 8101919 >> 8101920

Preview

Coordinates	8101919.cif

Structure parameters

Chemical name	tetrabutylammonium bis(phthalocyaninato)terbium(III) methanol solvate hydrate (1:1:1:7.5)
Formula	C81 H75 N17 O2.5 Tb
Calculated formula	C81 H72 N17 O Tb
Title of publication	Crystal structures of tetrabutylammonium bis(phthalocyaninato)terbium(III) methanol solvate hydrate (1:1:3/2), [N(C~4~H~9~)~4~][Tb(C~8~H~4~N~2~)~2~] · CH~3~OH · 3/2 H~2~O, and tetrabutylammonium bis(phthalocyaninato)dysprosium(III) methanol solvate hydrate (1:1:1), [N(C~4~H~9~)~4~][Dy(C~8~H~4~N~2~)~2~] · CH~3~OH · H~2~O
Authors of publication	Loosli, C.; Liu, S.-X.; Neels, A.; Labat, G.; Decurtins, S.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	2
Pages of publication	135 - 141
a	25.296 ± 0.002 Å
b	25.021 ± 0.002 Å
c	11.51 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7285 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1489
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
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101919.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 {}'	8101919.cif
107948	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101919.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101919.cif
12658	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101919 via cif-deposit CGI script.	8101919.cif