Crystallography Open Database

Information card for entry 4063342

Preview

Coordinates	4063342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H46 Cl4 N8 O20 Re4
Calculated formula	C70 H46 Cl4 N8 O20 Re4
SMILES	C([Re]12([n]3cn(c4c3cc(c(c4)C)C)Cc3cc(c4Cn5c[n](c6cc(c(cc56)C)C)[Re]5(C#[O])(C#[O])(C#[O])Oc6c(c(c7O[Re](C#[O])(C#[O])(C#[O])([n]8cn(Cc3c4)c3c8cc(c(c3)C)C)Oc7c6Cl)Cl)O5)Cn3c[n](c4cc(c(cc34)C)C)[Re]3(C#[O])(C#[O])(C#[O])Oc4c(c(c(O1)c(c4O3)Cl)O2)Cl)(C#[O])C#[O])#[O]
Title of publication	A Rigidity-Modulated Approach toward the Construction of Metallacycles from a Flexible Tetratopic Ligand
Authors of publication	Chuan-Hung Chuang; Malaichamy Sathiyendiran; Yi-Hsiu Tseng; Jing-Yun Wu; Kung-Chung Hsu; Chen-Hsiung Hung; Yuh-Sheng Wen; Kuang-Lieh Lu
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	2
Pages of publication	283
a	18.0124 ± 0.0007 Å
b	13.2976 ± 0.0005 Å
c	15.5995 ± 0.0006 Å
α	90°
β	101.928 ± 0.001°
γ	90°
Cell volume	3655.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
178528 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/33.	4063342.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063342.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063342.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' ) &	4063342.cif
7485	2011-01-19	../uploads/cif-deposit/cod/cif Adding structures of 4063342 via cif-deposit CGI script.	4063342.cif