Crystallography Open Database

Information card for entry 4509145

Preview

Coordinates	4509145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 Cl4 N8 O2 Zn2
Calculated formula	C22 H36 Cl4 N8 O2 Zn2
SMILES	c1([n]2[nH]c(c1Cc1c([nH][n](c1C)[Zn]([n]1c(c(c(C)[nH]1)Cc1c([nH][n]([Zn]2(Cl)Cl)c1C)C)C)(Cl)Cl)C)C)C.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	8.5549 ± 0.0015 Å
b	9.5391 ± 0.0017 Å
c	9.5715 ± 0.0017 Å
α	85.746 ± 0.003°
β	79.841 ± 0.002°
γ	73.507 ± 0.002°
Cell volume	737 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	4509145.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 {}'	4509145.cif
97130	2014-01-29	cif/ Adding structures of 4509145 via cif-deposit CGI script.	4509145.cif