Crystallography Open Database

Information card for entry 4341264

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Coordinates	4341264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H96 Hf11 N11 O98.5 S15
Calculated formula	Hf11 N11 O98.5 S15
SMILES	[Hf]12345([O]6[Hf]789%10([O]%11[Hf]%12%13([O]1[Hf]1%14%15%16([O]%17%18[Hf]%19%20%21%22%11([O]%11[Hf]%23%24%25%26([O]%27[Hf]%28%29%30%31([OH]%25)([O]%25[Hf]%326%18([OH][Hf]6%18%25(OS(=O)(=O)O6)([OH]%29)(OS(=O)(=O)O%28)OS(=O)(=O)O%18)([OH]7%20)([OH]4%15)[O]=S(O%14)(=O)O[Hf]%17%27([OH]%21%24)(OS(=O)(=O)O%31)(OS(=[O]%19)(=O)O1)(OS(=O)(=O)O%23)[OH]%30%32)[OH2])(OS(=O)(=O)O[Hf]14%11(OS(=O)(=O)O1)([OH]%26)(OS(=O)(O4)=O)[OH]%22)[OH2])[OH]%13%16)(OS(=O)(=O)O%12)OS(=O)(=O)O3)([OH2])([OH2])(OS(=O)(O%10)=O)[OH]58)(OS(=O)(=O)O9)OS(=O)(=O)O2)([OH2])[OH2].[NH4+].[NH4+].[NH4+].[NH4+].O.[NH4+].[NH4+].[NH4+].[NH4+].O.[NH4+].[NH4+].O.[NH4+].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Aqueous hafnium sulfate chemistry: structures of crystalline precipitates.
Authors of publication	Kalaji, Ali; Soderholm, L.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	20
Pages of publication	11252 - 11260
a	15.1165 ± 0.0008 Å
b	24.5806 ± 0.0013 Å
c	25.0808 ± 0.0013 Å
α	88.4626 ± 0.0008°
β	81.5081 ± 0.0008°
γ	87.5482 ± 0.0008°
Cell volume	9206.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4341264.cif
126904	2014-11-12	cif/ Updating files of 4341262, 4341263, 4341264, 4341265, 4341266, 4341267 Original log message: Adding full bibliography for 4341262--4341267.cif.	4341264.cif
125235	2014-10-10	cif/ Adding structures of 4341262, 4341263, 4341264, 4341265, 4341266, 4341267 via cif-deposit CGI script.	4341264.cif