Crystallography Open Database

Information card for entry 7216864

Preview

Coordinates	7216864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Ca F4 O8
Calculated formula	C8 H8 Ca F4 O8
SMILES	C(=O)(c1c(c(c(C(=O)[O-])c(c1F)F)F)F)[O-].O.O.O.[Ca+2].O
Title of publication	Solvent-mediated assembly of chiral/achiral hydrophilic Ca(ii)-tetrafluoroterephthalate coordination frameworks: 3D chiral water aggregation, structural transformation and selective CO2adsorption
Authors of publication	Chen, Sheng-Chun; Tian, Feng; Huang, Kun-Lin; Li, Cheng-Peng; Zhong, Jing; He, Ming-Yang; Zhang, Zhi-Hui; Wang, Hong-Ning; Du, Miao; Chen, Qun
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	33
Pages of publication	7673
a	3.7395 ± 0.0012 Å
b	22.568 ± 0.007 Å
c	6.767 ± 0.002 Å
α	90°
β	93.286 ± 0.006°
γ	90°
Cell volume	570.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180499 (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 7/21/68.	7216864.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 {}'	7216864.cif
121615	2014-08-08	cif/ Updating files of 7216862, 7216863, 7216864 Original log message: Adding full bibliography for 7216862--7216864.cif.	7216864.cif
118256	2014-06-28	cif/ Adding structures of 7216862, 7216863, 7216864 via cif-deposit CGI script.	7216864.cif