Crystallography Open Database

Information card for entry 7027264

Preview

Coordinates	7027264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H49 Ba N8 O4
Calculated formula	C41 H49 Ba N8 O4
Title of publication	New co-ordination compounds derived from barium(II) and the anionic 4-tert-butylacetyl-3-methyl-1-phenylpyrazol-5-onate ligand (Q−). Crystal and molecular structure of [Ba2Q4(H2O)4], [Ba2Q4(Him)4], [BaQ2(tetraglyme)] (tetraglyme = 2,5,8,11,14-pentaoxapentadecane) and [BaQ2(phen)2]
Authors of publication	Pettinari, Claudio; Marchetti, Fabio; Cingolani, Augusto; Leonesi, Dante; Troyanov, Sergei; Drozdov, Andrei
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	10
Pages of publication	1555
a	13.467 ± 0.002 Å
b	16.232 ± 0.002 Å
c	18.73 ± 0.003 Å
α	90°
β	98.09 ± 0.02°
γ	90°
Cell volume	4053.6 ± 1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for all reflections	0.0823
Weighted residual factors for significantly intense reflections	0.0754
Goodness-of-fit parameter for all reflections	1.045
Goodness-of-fit parameter for significantly intense reflections	1.099
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
179978 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/72.	7027264.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.	7027264.cif
95209	2014-01-28	cif/ Adding structures of 7027261, 7027262, 7027263, 7027264 via cif-deposit CGI script.	7027264.cif