Crystallography Open Database

Information card for entry 2206647

2206646 << 2206647 >> 2206648

Preview

Coordinates	2206647.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexakis(1-oxido-1H-benzotriazol-3-ium-κO)iron(III) tris(perchlorate) acetonitrile disolvate
Formula	C40 H36 Cl3 Fe N20 O18
Calculated formula	C40 H36 Cl3 Fe N20 O18
SMILES	c12c(n(n[nH]1)=[O][Fe]([O]=n1c3c(cccc3)[nH]n1)([O]=n1c3c(cccc3)[nH]n1)([O]=n1c3c(cccc3)[nH]n1)([O]=n1c3c(cccc3)[nH]n1)[O]=n1c3c(cccc3)[nH]n1)cccc2.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C
Title of publication	Hexakis(1-oxido-1<i>H</i>-benzotriazol-3-ium-κ<i>O</i>)iron(III) tris(perchlorate) acetonitrile disolvate
Authors of publication	Zhang, Xian-Ming
Journal of publication	Acta Crystallographica, Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o1799 - o1800
a	10.2197 ± 0.0004 Å
b	10.2197 ± 0.0004 Å
c	28.3118 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	2560.79 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
176774 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2206647.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2206647.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2206647.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2206647.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2206647.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2206647.cif