Crystallography Open Database

Information card for entry 4312754

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Structure parameters

Formula	C51 H72 Dy F9 N8 O17 S3
Calculated formula	C51 H72 Dy F9 N8 O17 S3
SMILES	[Dy]1234567([O]=C(N[C@H](C)c8ccccc8)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)N[C@H](C)c3ccccc3)CC(=[O]2)N[C@H](C)c2ccccc2)CC(=[O]1)N[C@H](C)c1ccccc1)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O
Title of publication	Structural Analysis of Nine-Coordinate Lanthanide Complexes: Steric Control of the Metal-Water Distance Across the Series
Authors of publication	David Parker; Horst Puschmann; Andrei S. Batsanov; Kanthi Senanayake
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8646 - 8651
a	14.532 ± 0.002 Å
b	11.805 ± 0.002 Å
c	19.247 ± 0.003 Å
α	90°
β	102.16 ± 0.01°
γ	90°
Cell volume	3227.7 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4312754.cif
179166	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 4/31/27.	4312754.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312754.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312754.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' ) &	4312754.cif
5817	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 4312754 via cif-deposit CGI script.	4312754.cif