Crystallography Open Database

Information card for entry 7019885

7019884 << 7019885 >> 7019886

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Coordinates	7019885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 B Sc
Calculated formula	C18 H30 B Sc
SMILES	[Sc]123456789([H][BH2][H]1)([c]1([c]3([c]4([c]5([cH]61)C)C)C)C)[c]1([c]7([c]8([c]9([cH]21)C)C)C)C
Title of publication	Scandium and yttrium metallocene borohydride complexes: comparisons of (BH(4))(1-)vs. (BPh(4))(1-) coordination and reactivity.
Authors of publication	Demir, Selvan; Siladke, Nathan A.; Ziller, Joseph W.; Evans, William J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	32
Pages of publication	9659 - 9666
a	12.5375 ± 0.0005 Å
b	11.2389 ± 0.0004 Å
c	12.6035 ± 0.0005 Å
α	90°
β	102.969 ± 0.0004°
γ	90°
Cell volume	1730.63 ± 0.12 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
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	0.029
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179902 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/98.	7019885.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 {}'	7019885.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019885.cif
64338	2012-08-12	cif/ Adding structures of 7019880, 7019881, 7019882, 7019883, 7019884, 7019885, 7019886 via cif-deposit CGI script.	7019885.cif