Crystallography Open Database

Information card for entry 7027049

Preview

Coordinates	7027049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H51 B N5 O3 Tc
Calculated formula	C38 H51 B N5 O3 Tc
Title of publication	Crystal structures of nitridotechnetium(V) complexes of amine oximes differing in carbon chain lengths
Authors of publication	Kani, Yuko; TakayamaTsutomuSekine, Tsutomu; Kudo, Hiroshi
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	2
Pages of publication	209
a	9.683 ± 0.003 Å
b	24.944 ± 0.006 Å
c	15.149 ± 0.002 Å
α	90°
β	97.39 ± 0.03°
γ	90°
Cell volume	3628.6 ± 1.5 Å³
Cell temperature	286.2 K
Ambient diffraction temperature	286.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0416
Goodness-of-fit parameter for significantly intense reflections	2.168
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027049.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7027049.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 {}'	7027049.cif
94946	2014-01-28	cif/ Adding structures of 7027049, 7027050 via cif-deposit CGI script.	7027049.cif