Crystallography Open Database

Information card for entry 2019584

2019583 << 2019584 >> 2019585

Preview

Coordinates	2019584.cif
Structure factors	2019584.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrachlorido-1κ<i>Cl</i>;2κ^3^<i>Cl</i>-(7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosane-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')-μ~2~-oxido-diiron(III)
Formula	C28 H52 Cl4 Fe2 N4 O
Calculated formula	C28 H52 Cl4 Fe2 N4 O
SMILES	[Fe](Cl)(Cl)(Cl)O[Fe]123(Cl)[NH]4[C@H]5C([C@H]6[NH]1[C@@H](C([C@@H]1CC[C@@H]([NH]21)C([C@H]1[NH]3[C@@H](C([C@@H]4CC5)(C)C)CC1)(C)C)(C)C)CC6)(C)C
Title of publication	Phase-transformation-induced twinning of an iron(III) calix[4]pyrrolidine complex
Authors of publication	Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	7
Pages of publication	644 - 649
a	10.1319 ± 0.0009 Å
b	20.4267 ± 0.0018 Å
c	15.9591 ± 0.0016 Å
α	88.488 ± 0.008°
β	96.881 ± 0.008°
γ	92.679 ± 0.007°
Cell volume	3274.8 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1812
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.2113
Weighted residual factors for all reflections included in the refinement	0.2428
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181865 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95.	2019584.cif 2019584.hkl
180863	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95.	2019584.cif 2019584.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019584.cif 2019584.hkl
121395	2014-08-06	cif/ Updating files of 2019583, 2019584 Original log message: Adding full bibliography for 2019583--2019584.cif.	2019584.cif 2019584.hkl
116123	2014-06-07	cif/ hkl/ Adding structures of 2019583, 2019584 via cif-deposit CGI script.	2019584.cif 2019584.hkl