Crystallography Open Database

Information card for entry 7201565

7201564 << 7201565 >> 7201566

Preview

Coordinates	7201565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140 H90 N4 O18 Zn5
Calculated formula	C140 H90 N4 O18 Zn5
SMILES	c1c2ccccc2c(C2=[O][Zn]3(OC(=[O][Zn]45([n]6ccccc6c6[n]4cccc6)OC(=[O][Zn]46(O2)([O]=C(c2c7ccccc7cc7ccccc27)O[Zn]2(OC(=O)c7c8ccccc8cc8ccccc78)[O]=C(O[Zn]7([n]8c(c9[n]7cccc9)cccc8)([O]=C(O4)c4c7ccccc7cc7ccccc47)[O]62)c2c4ccccc4cc4ccccc24)[O]35)c2c3ccccc3cc3ccccc23)c2c3ccccc3cc3ccccc23)OC(=O)c2c3ccccc3cc3ccccc23)c2ccccc12
Title of publication	Zinc(ii) coordination architectures with two bulky anthracene-based carboxylic ligands: crystal structures and luminescent properties
Authors of publication	Wang, Jun-Jie; Liu, Chun-Sen; Hu, Tong-Liang; Chang, Ze; Li, Cai-Yun; Yan, Li-Fen; Chen, Pei-Quan; Bu, Xian-He; Wu, Qiang; Zhao, Li-Juan; Wang, Zhe; Zhang, Xin-Zheng
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	681
a	14.013 ± 0.002 Å
b	15.329 ± 0.003 Å
c	15.464 ± 0.003 Å
α	67.147 ± 0.002°
β	65.165 ± 0.002°
γ	83.999 ± 0.003°
Cell volume	2771.1 ± 0.9 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
180346 (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 7/20/15.	7201565.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 {}'	7201565.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201565.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201565.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7201565.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201565.cif