Crystallography Open Database

Information card for entry 7202838

7202837 << 7202838 >> 7202839

Preview

Coordinates	7202838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H152 O72 S28 Zr12
Calculated formula	C84 H112 O72 S28 Zr12
SMILES	C1(=[O][Zr]23456([O]=C(CCS)O[Zr]789%10%11%12[O]%13[Zr]%14%15%16%17%18%19[O]=C(O[Zr]%20%21%13([O]2[Zr]2%13%22([O]=C(CCS)O%19)([O]=C(CCS)[O]%22)([O]%14%21)[O]4[Zr]([O]%10%15)(OC(CCS)=[O]%11)(OC(CCS)=[O][Zr]4%10%11%14%15([O]%19[Zr]%21%22%23%24([O]%25[Zr]%26%27%28([O]%29[Zr]%30%31%32([O]4[Zr]4%33%19([O]=C(O%21)CCS)(OC(CCS)=[O]%17)([O]=C(CCS)O%30)OC(=[O][Zr]%17%25%29(OC(CCS)=[O]%31)([O]=C(CCS)O%17)([O]%234)[O]%32%33)CCS)([O]=C(CCS)O%18)([O]%10%26)OC(CCS)=[O]%27)([O]=C(CCS)O%11)(OC(=[O]%28)CCS)[O]%15%24)([O]=C(CCS)O%14)OC(=[O]%22)CCS)[O]=C(O8)CCS)([O]%162)([O]=C(CCS)O%13)(OC(=[O]5)CCS)[O]6%12)([O]=C(O7)CCS)(OC(=[O]%20)CCS)[O]39)CCS)O1)CCS.C(=O)(CCS)O.C(=O)(CCS)O.C(=O)(CCS)O.C(=O)(CCS)O
Title of publication	ω-Mercapto-functionalized hafnium- and zirconium-oxoclusters as nanosized building blocks for inorganic‒organic hybrid materials: synthesis, characterization and photothiol-ene polymerization
Authors of publication	Faccini, Francesco; Fric, Helmut; Schubert, Ulrich; Wendel, Eric; Tsetsgee, Otgontuul; Müller, Klaus; Bertagnolli, Helmut; Venzo, Alfonso; Gross, Silvia
Journal of publication	Journal of Materials Chemistry
Year of publication	2007
Journal volume	17
Journal issue	31
Pages of publication	3297
a	15.5151 ± 0.001 Å
b	26.5664 ± 0.0015 Å
c	21.5476 ± 0.001 Å
α	90°
β	94.433 ± 0.001°
γ	90°
Cell volume	8854.9 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1759
Residual factor for significantly intense reflections	0.1451
Weighted residual factors for significantly intense reflections	0.4083
Weighted residual factors for all reflections included in the refinement	0.4349
Goodness-of-fit parameter for all reflections included in the refinement	1.737
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
180359 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/28.	7202838.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202838.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202838.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202838.cif