Crystallography Open Database

Information card for entry 7014962

Preview

Coordinates	7014962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87.5 H103 Cl3 F6 Fe4 N4 O15 P4 S6
Calculated formula	C87.5 H103 Cl3 F6 Fe4 N4 O15 P4 S6
Title of publication	Influences on the rotated structure of diiron dithiolate complexes: electronic asymmetry vs. secondary coordination sphere interaction
Authors of publication	Liu, Yu-Chiao; Tu, Ling-Kuang; Yen, Tao-Hung; Lee, Gene-Hsiang; Chiang, Ming-Hsi
Journal of publication	Dalton Transactions
Year of publication	2011
Journal volume	40
Journal issue	11
Pages of publication	2528
a	16.4839 ± 0.0005 Å
b	17.0452 ± 0.0005 Å
c	21.2654 ± 0.0004 Å
α	94.232 ± 0.0002°
β	108.732 ± 0.0014°
γ	113.541 ± 0.0011°
Cell volume	5045.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1789
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.2871
Weighted residual factors for all reflections included in the refinement	0.3409
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7014962.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7014962.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014962.cif
14898	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7014958, 7014959, 7014960, 7014961, 7014962, 7014963, 7014964 via cif-deposit CGI script.	7014962.cif