Crystallography Open Database

Information card for entry 4314668

Preview

Coordinates	4314668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 Cl Fe N6 Na O10 S
Calculated formula	C71.94 H77.95 Cl0.99 Fe N6 Na O10 S
Title of publication	Hydrosulfide (HS-) Coordination in Iron Porphyrinates
Authors of publication	Jeffrey W. Pavlik; Bruce C. Noll; Allen G. Oliver; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1017 - 1026
a	12.3987 ± 0.0005 Å
b	25.3197 ± 0.001 Å
c	21.745 ± 0.0008 Å
α	90°
β	95.392 ± 0.002°
γ	90°
Cell volume	6796.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.2164
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179224 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/46.	4314668.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314668.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314668.cif
7811	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314668 via cif-deposit CGI script.	4314668.cif