Crystallography Open Database

Information card for entry 4308303

Preview

Coordinates	4308303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H92 F2 Mo16 N12 O57
Calculated formula	C36 H92 F2 Mo16 N12 O57
SMILES	[Mo]12(F)(=O)(=O)[O]3[Mo]4(O2)(=O)(=O)O[Mo]25([O]64[Mo]43([O]1[Mo]13([O]74[Mo]46([O]5[Mo]5([O]4[Mo]7(O3)(=O)(O5)=O)(O[Mo]34([O]5[Mo]67(O[Mo]89([O]%10[Mo](F)(=O)(=O)([O]%11[Mo]%12%10([O]69[Mo]695([O]5%12[Mo]%11(=O)(=O)(O6)O[Mo]5([O]39)(=O)(O4)=O)=O)(=O)O7)O8)(=O)=O)(=O)=O)(=O)=O)(=O)=O)(O1)=O)(=O)=O)(=O)O2)(=O)=O.O.O.O.O.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2
Title of publication	[Mo16O53F2]12-: a New Polyoxofluoromolybdate Anion
Authors of publication	Adam K. Stover; Jesse R. Gutnick; Amy Narducci Sarjeant; Alexander J. Norquist
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4389 - 4391
a	9.6315 ± 0.001 Å
b	33.417 ± 0.003 Å
c	12.5367 ± 0.0011 Å
α	90°
β	103.167 ± 0.008°
γ	90°
Cell volume	3928.9 ± 0.7 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
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	0.0765
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for all reflections	0.0773
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	0.9236
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.	4308303.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308303.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308303.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308303.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308303.cif