Crystallography Open Database

Information card for entry 4312454

Preview

Coordinates	4312454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H55 Cr N4 Na O2 Si3
Calculated formula	C23 H55 Cr N4 Na O2 Si3
SMILES	C1C[N]23CC[N]([Cr]3([N]31[Si](C)(C)C)N(CC2)[Si](C)(C)C)([Si](C)(C)C)[Na]3([O]1CCCC1)[O]1CCCC1
Title of publication	[Na(THF)2Cr(N3N)]: The First Trigonal Monopyramidal Chromium(II) Complex
Authors of publication	Alexander C. Filippou; Sven Schneider; Gregor Schnakenburg
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	6974 - 6976
a	10.4641 ± 0.0019 Å
b	11.381 ± 0.003 Å
c	15.994 ± 0.003 Å
α	87.74 ± 0.03°
β	86.56 ± 0.02°
γ	64.3 ± 0.02°
Cell volume	1713 ± 0.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179163 (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 4/31/24.	4312454.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312454.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312454.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' ) &	4312454.cif
5467	2011-01-04	../uploads/cif-deposit/cod/cif Adding structures of 4312454 via cif-deposit CGI script.	4312454.cif