Crystallography Open Database

Information card for entry 4316767

Preview

Coordinates	4316767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 B Fe N7 O P2
Calculated formula	C44 H56 B Fe N7 O P2
SMILES	[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)([P]12CN3CN(CN(C1)C3)C2)([P]12CN3CN(C2)CN(C1)C3)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC
Title of publication	Iron(II) and Ruthenium(II) Complexes Containing P, N, and H Ligands: Structure, Spectroscopy, Electrochemistry, and Reactivity
Authors of publication	Jinzhu Chen; David J. Szalda; Etsuko Fujita; Carol Creutz
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9380 - 9391
a	14.9081 ± 0.0006 Å
b	16.0284 ± 0.0007 Å
c	17.7016 ± 0.0008 Å
α	90°
β	100.141 ± 0.002°
γ	90°
Cell volume	4163.8 ± 0.3 Å³
Cell temperature	285 ± 2 K
Ambient diffraction temperature	285 ± 2 K
Number of distinct elements	7
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	0.0748
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179247 (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 4/31/67.	4316767.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316767.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316767.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316767.cif
10273	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316767 via cif-deposit CGI script.	4316767.cif