Crystallography Open Database

Information card for entry 7209705

7209704 << 7209705 >> 7209706

Preview

Coordinates	7209705.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zn5((Tp)Fe(CN)3)6(H2O)3.25,4.75MeCN,2.125Et2O,2H2O
Chemical name	Zn5[(Tp)Fe(CN)3]6(H2O)3.25,4.75MeCN,2.125Et2O,2H2O
Formula	C90 H106 B6 Fe6 N58.75 O7.38 Zn5
Calculated formula	C90.003 H74.1 B6 Fe6 N58.734 O7.304 Zn5
Title of publication	An unusual (3,4)-connected cubic-C3N4 type network constructed with [FeIII(Tp)(CN)3]− (Tp− = hydrotris(pyrazolyl)borate)
Authors of publication	Li, Yong-Hua; Min, Yong-Gang; Wang, Shi; Zuo, Jing-Lin; Wang, Lian-Hui; Huang, Wei
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	19
Pages of publication	3772
a	40.9855 ± 0.0003 Å
b	40.9855 ± 0.0003 Å
c	40.9855 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	68847.9 ± 0.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180428 (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 7/20/97.	7209705.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 {}'	7209705.cif
86075	2013-05-09	cif/ Adding structures of 7209705 via cif-deposit CGI script.	7209705.cif