Crystallography Open Database

Information card for entry 7211217

Preview

Coordinates	7211217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H80 B4 F16 Fe4 N26 O9
Calculated formula	C100 H72 B4 F16 Fe4 N26 O9
SMILES	[B](F)(F)(F)[F-].c12c(cccc1)C=[N]1Nc3[n]4c([n]5c(c3)N[N]3=Cc6ccccc6O[Fe]6753[N](=Cc3c(cccc3)O7)Nc3cc5[n](c([n]63)c3ccccc3)[Fe]367([N](=Cc8c(cccc8)O6)Nc6cc8[n](c([n]36)c3ccccc3)[Fe]369([N](=Cc%10c(cccc%10)O6)Nc6cc%10[n](c([n]36)c3ccccc3)[Fe]314([N](N%10)=Cc1ccccc1O3)O2)[N](N8)=Cc1ccccc1O9)[N](N5)=Cc1ccccc1O7)c1ccccc1.C(#N)C.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
Title of publication	Tuning the planarity of [2 ×2] grids
Authors of publication	Stefankiewicz, Artur R.; Harrowfield, Jack; Madalan, Augustin M.; Lehn, Jean-Marie
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	44
Pages of publication	9128
a	20.064 ± 0.003 Å
b	20.064 ± 0.003 Å
c	13.088 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5268.8 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2141
Weighted residual factors for all reflections included in the refinement	0.2278
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
180443 (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 7/21/12.	7211217.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 {}'	7211217.cif
90231	2013-11-17	cif/ Adding structures of 7211215, 7211216, 7211217, 7211218 via cif-deposit CGI script.	7211217.cif