Crystallography Open Database

Information card for entry 4109212

Preview

Coordinates	4109212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 Cl Fe3 N2 O23
Calculated formula	C22 H28 Cl Fe3 N2 O23
SMILES	[Fe]1234([O]=C(C)O[Fe]56([O]1[Fe]([O]=c1cccc[nH]1)([O]=C(C)O2)(OC(C)=[O]3)([O]=C(C)O5)OC(C)=[O]6)([O]=c1cccc[nH]1)OC(C)=[O]4)[OH2].O.O.O.[O-]Cl(=O)(=O)=O
Title of publication	Reversible Single Crystal to Single Crystal Transformation through Fe-O(H)Me/Fe-OH2 Bond Formation/Bond Breaking in a Gas-Solid Reaction at an Ambient Condition
Authors of publication	Sabbani Supriya; Samar K. Das
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3464 - 3465
a	16.6966 ± 0.001 Å
b	17.6462 ± 0.0011 Å
c	24.2991 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	7159.3 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1276
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109212.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109212.cif
57967	2012-05-23	cif/ Adding structures of 4109212 via cif-deposit CGI script.	4109212.cif