Crystallography Open Database

Information card for entry 7002690

Preview

Coordinates	7002690.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C50 H60 Cu2 N10 O88 Si2 W24
Calculated formula	C50 H60 Cu2 N10 O88 Si2 W24
SMILES	c1cc(c2cc[nH+]cc2)cc[n]1[Cu]([n]1ccc(c2cc[nH+]cc2)cc1)([n]1ccc(cc1)c1cc[n](cc1)[Cu]([n]1ccc(c2cc[nH+]cc2)cc1)([n]1ccc(c2cc[nH+]cc2)cc1)([OH2])[OH2])([OH2])[OH2].[O]123[W]456(O[W]783(O[W]39%10([O]%11%12[W]%13%14(O[W]%15%16%17(O[W]%18%19([O]%20%21[W]%22(O[W]2(=O)(O[W]2([O]%15([W](O2)(O3)(O%17)(O7)=O)[Si]1%11%20)(O%22)(O%16)=O)(O4)O8)(O%18)(O[W]%21(O5)(O[W]%12(O6)(O9)(O%14)=O)(O%19)=O)=O)(O%13)=O)=O)(=O)O%10)=O)=O)=O.O.O.[O]123[W]456(O[W]783(O[W]39%10([O]%11%12[W]%13%14(O[W]%15%16%17(O[W]%18%19([O]%20%21[W](O[W]%11(O%13)(=O)(O6)O%10)(O%19)(O[W]6%20(O[W]2(=O)(O[W]2([O]%15([W](O2)(O9)(O%17)(O7)=O)[Si]1%12%21)(O6)(O%16)=O)(O4)O8)(O%18)=O)(=O)O5)(O%14)=O)=O)(=O)O3)=O)=O)=O.O.O
Title of publication	pH-dependent assembly of 0D to 3D Keggin-based coordination polymers: Structures and catalytic properties
Authors of publication	Yu, Fan; Kong, Xiang-Jian; Zheng, Yun-Yun; Ren, Yan-Ping; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	43
Pages of publication	9503 - 9509
a	13.129 ± 0.002 Å
b	13.145 ± 0.002 Å
c	17.791 ± 0.003 Å
α	83.983 ± 0.003°
β	73.094 ± 0.003°
γ	82.909 ± 0.003°
Cell volume	2907.5 ± 0.8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0905
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1734
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7002690.cif
179730	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/26.	7002690.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7002690.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002690.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002690.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002690.cif