Crystallography Open Database

Information card for entry 7212688

Preview

Coordinates	7212688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H24 Br8 Co N10 O10
Calculated formula	C44 H24 Br8 Co N10 O10
SMILES	O(C(=O)c1c(Br)c(Br)c(C(=O)O)c(c1Br)Br)[Co]([n]1ccc(cc1)c1nnc(c2ccncc2)o1)([n]1ccc(cc1)c1nnc(c2ccncc2)o1)([N]#CC)([N]#CC)OC(=O)c1c(Br)c(Br)c(c(Br)c1Br)C(=O)O
Title of publication	Structural diversification and metal-directed assembly of coordination architectures based on tetrabromoterephthalic acid and a bent dipyridyl tecton 2,5-bis(4-pyridyl)-1,3,4-oxadiazole
Authors of publication	Li, Cheng-Peng; Chen, Jing; Du, Miao
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	4392
a	17.701 ± 0.003 Å
b	8.7379 ± 0.0014 Å
c	15.466 ± 0.003 Å
α	90°
β	90.585 ± 0.003°
γ	90°
Cell volume	2392 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0415
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
180457 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26.	7212688.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 {}'	7212688.cif
93230	2014-01-12	cif/ Adding structures of 7212688, 7212689, 7212690, 7212691, 7212692, 7212693, 7212694, 7212695 via cif-deposit CGI script.	7212688.cif