Crystallography Open Database

Information card for entry 4500177

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Coordinates	4500177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CoW12Si-DMF
Formula	C54 H156 Cl Co3 N30 O95 Si2 W24
Calculated formula	C54 H156 Cl Co3 N30 O95 Si2 W24
SMILES	C1C[NH2][Co]23([NH2]CC[NH2]2)([NH2]1)[NH2]CC[NH2]3.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C1C[NH2][Co]23([NH2]CC[NH2]2)([NH2]1)[NH2]CC[NH2]3.C1C[NH2][Co]23([NH2]CC[NH2]3)([NH2]CC[NH2]2)[NH2]1.C(=O)N(C)C.CN(C=O)C.CN(C=O)C.CN(C=O)C.CN(C=O)C.C(=O)N(C)C.CN(C)C=O.CN(C)C=O.C(=O)N(C)C.[Cl-].O1[W]234(=O)O[W]567(=O)O[W]89%10(O[W]%11%12%13(O[W]%141(O[W]1%15(=O)(O[W]%16%17%18(O[W]%19(O%11)(=O)(O[W]%11%20(O%16)(=O)O[W]%16%21(O[W](O8)(=O)([O]%11%21[Si]([O]25%14)([O]%15%18[W](O%16)(O%17)(O1)(=O)O4)[O]9%13%19)(O6)O%20)(=O)O3)O%10)=O)O%12)(=O)O7)=O)=O.O=[W]1234O[W]567(=O)O[W]89(O2)(=O)O[W]2%10%11(O[W]%12%13(O3)([O]32[Si]2([O]%14%15[W]%16%17(O5)(O[W]5%18(O6)(=O)O[W]6%19(O[W]%15(O%16)(=O)(O[W]%14(O8)(O%10)(O%17)=O)O[W]3(O6)(O%12)(=O)O%11)(O[W](O1)(=O)(O5)(O%13)[O]2%18%19)=O)=O)[O]479)=O)=O.O.O.O
Title of publication	Structural and Selective Gas Adsorption Studies of Polyoxometalate and Tris(ethylenediamine) Cobalt(III) Based Ionic Crystals
Authors of publication	Dey, Chandan; Das, Raja; Pachfule, Pradip; Poddar, Pankaj; Banerjee, Rahul
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	1
Pages of publication	139
a	13.1948 ± 0.0011 Å
b	20.9672 ± 0.0018 Å
c	29.02 ± 0.003 Å
α	93.34 ± 0.001°
β	95.474 ± 0.001°
γ	97.373 ± 0.002°
Cell volume	7905.7 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2046
Weighted residual factors for all reflections included in the refinement	0.2179
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179532 (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 4/50/01.	4500177.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500177.cif
34383	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500171, 4500172, 4500173, 4500174, 4500175, 4500176, 4500177 via cif-deposit CGI script.	4500177.cif