Crystallography Open Database

Information card for entry 4501706

Preview

Coordinates	4501706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H94 Cu10 N20 O62 S8
Calculated formula	C71 H67 Cu10 N20 O62 S8
SMILES	[Cu]1234[O]5[Cu]678[O]=S9(O[Cu]%10%11%12%13[O]%14[Cu]%15([O]=S%16(O[Cu]%17([O]%18[Cu]([O]=S(O1)(O%11)=O)(OS(=[O][Cu]5%18(OS(=[O]2)(O6)=O)O)(O%17)=O)(O%16)[n]1cccc(NC(=O)c2nc(C(=O)Nc5ccc[n]4c5)ccc2)c1)(O9)[n]1cccc(NC(=O)c2nc(C(=O)Nc4ccc[n]8c4)ccc2)c1)=O)([O]=S1([O]%12[Cu]2([O]%10[Cu]4([O]=S(O7)(O3)=O)(OS(=[O]2)([O]%13[Cu]%14(O1)(O)[n]1cccc(NC(=O)c2nc(C(=O)Nc3ccc[n]4c3)ccc2)c1)=O)O)(O)[n]1cccc(NC(=O)c2nc(C(=O)Nc3ccc[n]%15c3)ccc2)c1)=O)OC)=O.OC.O.O.O.O.O.O.O.OC.O.O.O.O
Title of publication	Solvent-Mediated Central Metals Transformation from a Tetranuclear NiIICage to a Decanuclear CuII“Pocket”
Authors of publication	Pan, Fangfang; Wu, Jie; Hou, Hongwei; Fan, Yaoting
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	9
Pages of publication	3835
a	14.7976 ± 0.0008 Å
b	30.0426 ± 0.0016 Å
c	28.4355 ± 0.0015 Å
α	90°
β	96.748 ± 0.001°
γ	90°
Cell volume	12553.7 ± 1.2 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	0.1331
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1836
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179548 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/17.	4501706.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4501706.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501706.cif
36046	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501705, 4501706, 4501707 via cif-deposit CGI script.	4501706.cif