Crystallography Open Database

Information card for entry 4509143

Preview

Coordinates	4509143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H50 N8 O11 Zn2
Calculated formula	C30 H50 N8 O11 Zn2
SMILES	[Zn]1(OC(=O)C)([n]2c(c(c([nH]2)C)Cc2c([n]([Zn](OC(=O)C)(OC(=O)C)[n]3[nH]c(C)c(c3C)Cc3c([n]1[nH]c3C)C)[nH]c2C)C)C)OC(=O)C.O.O.O
Title of publication	Influence of Anion on the Coordination Mode of a Flexible Neutral Ligand in Zn(II) Complexes: From Discrete Zero-Dimensional to Infinite 1D Helical Chains, 2D Nanoporous Bilayer Networks, and 3D Interpenetrated Metal−Organic Frameworks
Authors of publication	Mondal, Raju; Basu, Tannistha; Sadhukhan, Dipali; Chattopadhyay, Tanmay; Bhunia, Manas kumar
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	1095
a	12.7651 ± 0.0012 Å
b	12.9336 ± 0.0012 Å
c	22.579 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3727.8 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
179627 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/91.	4509143.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 {}'	4509143.cif
97128	2014-01-29	cif/ Adding structures of 4509143 via cif-deposit CGI script.	4509143.cif