Crystallography Open Database

Information card for entry 4304958

Preview

Coordinates	4304958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H200 O106 Sn2
Calculated formula	C126 H147 O106 Sn2
SMILES	[C@@H]12[C@H]3[C@@H]4[C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@H]5[C@H]([C@@H]([C@@H](CO)O1)O2)O[Sn]126(O5)O[C@H]5[C@@H]7O[C@@H]([C@H]([C@@H]5O2)O[C@@H]2[C@H]5[C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O7)O)O)O)O)O)O)O)O)O)O)O[Sn]2(O3)(O4)(O5)O[C@H]3[C@@H]4O[C@@H]([C@H]([C@@H]3O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O4)O6)O1)O)O)O)O)O)O)O)O)O)O)CO)CO)O)O)O)O)O)O)O)O)O)O.O
Title of publication	Unprecedented Dinuclear Tin Derivative of Deprotonated β-Cyclodextrins
Authors of publication	Shun-Li Li; Ya-Qian Lan; Jian-Fang Ma; Jin Yang; Min Zhang; Zhong-Min Su
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	2931 - 2933
a	20.3 ± 0.0019 Å
b	20.3 Å
c	27.112 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	9675.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179087 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/49.	4304958.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304958.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304958.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	4304958.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4304958.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' ) &	4304958.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4304958.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304958.cif