Crystallography Open Database

Information card for entry 7206513

7206512 << 7206513 >> 7206514

Preview

Coordinates	7206513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Br4 N8 O12 Zn2
Calculated formula	C36 H44 Br4 N8 O12 Zn2
SMILES	Br[Zn]1(Br)[n]2cc(NC(=O)OCCOCCOCCOC(=O)Nc3c[n](ccc3)[Zn]([n]3cc(NC(=O)OCCOCCOCCOC(=O)Nc4c[n]1ccc4)ccc3)(Br)Br)ccc2
Title of publication	Coordination polymers and metallomacrocycles based on bis(pyridylcarbamate) ligands with flexible glycol spacers
Authors of publication	Xia, Yana; Li, Shaoguang; Wu, Biao; Liu, Yanyan; Yang, Xiao-Juan
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	19
Pages of publication	5763
a	5.1577 ± 0.0012 Å
b	21.085 ± 0.005 Å
c	21.538 ± 0.005 Å
α	90°
β	95.032 ± 0.004°
γ	90°
Cell volume	2333.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 all reflections	0.0799
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
180396 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65.	7206513.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206513.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206513.cif
28003	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7206510, 7206511, 7206512, 7206513, 7206514, 7206515 via cif-deposit CGI script.	7206513.cif