Crystallography Open Database

Information card for entry 4339115

Preview

Coordinates	4339115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H34 Cr2 Fe N14 O16
Calculated formula	C54.5 H35 Cr2 Fe N14 O17
SMILES	[Cr]123([n]4cccc5c4c4[n]1cccc4cc5)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Cr]123([n]4cccc5c4c4[n]1cccc4cc5)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[nH]1[n]2c(cc1)c1[n]3c(ccc1)c1[n]([nH]cc1)[Fe]1423[n]2[nH]ccc2c2[n]1c(ccc2)c1[n]4[nH]cc1.O.OC
Title of publication	Structural, thermal, and magnetic study of solvation processes in spin-crossover [Fe(bpp)(2)][Cr(L)(ox)(2)](2).nH(2)O complexes.
Authors of publication	Clemente-León, Miguel; Coronado, Eugenio; Giménez-López, M Carmen; Romero, Francisco M.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	11266 - 11276
a	15.39 ± 0.0002 Å
b	17.6 ± 0.0002 Å
c	21.522 ± 0.0003 Å
α	102.413 ± 0.001°
β	101.339 ± 0.001°
γ	101.813 ± 0.001°
Cell volume	5393.26 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0827
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179494 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91.	4339115.cif
117148	2014-06-14	cif/ Adding structures of 4339115 via cif-deposit CGI script.	4339115.cif