Crystallography Open Database

Information card for entry 4316272

Preview

Coordinates	4316272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H53 B Cl Fe N5
Calculated formula	C38 H53 B Cl Fe N5
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[N](C)(C)[Fe]23(Cl)[N]1(CC[N]2(C)C)CC[N]3(C)C.C(#N)C
Title of publication	Transition Metal Complexes Supported by a Neutral Tetraamine Ligand Containing N,N-dimethylaniline Units
Authors of publication	Lei Chu; Kenneth I. Hardcastle; Cora E. MacBeth
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	7521 - 7529
a	12.487 ± 0.005 Å
b	12.478 ± 0.005 Å
c	23.57 ± 0.01 Å
α	90°
β	90.51 ± 0.007°
γ	90°
Cell volume	3672 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.2151
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179242 (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 4/31/62.	4316272.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316272.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316272.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' ) &	4316272.cif
9466	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316272 via cif-deposit CGI script.	4316272.cif