Crystallography Open Database

Information card for entry 7019883

7019882 << 7019883 >> 7019884

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Coordinates	7019883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H46 B Sc
Calculated formula	C28 H46 B Sc
SMILES	[Sc]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[H][B]1(C2CCCC1CCC2)[H]9
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	9.191 ± 0.0005 Å
b	15.1368 ± 0.0008 Å
c	19.9838 ± 0.0011 Å
α	69.3342 ± 0.0006°
β	77.1285 ± 0.0007°
γ	87.1072 ± 0.0007°
Cell volume	2534.7 ± 0.2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7019883.cif
179902	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.	7019883.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 {}'	7019883.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019883.cif
64338	2012-08-12	cif/ Adding structures of 7019880, 7019881, 7019882, 7019883, 7019884, 7019885, 7019886 via cif-deposit CGI script.	7019883.cif